基本情報
- 標準SMILES
O=C(O)c1ccncc1- InChIKey
TWBYWOBDOCUKOW-UHFFFAOYSA-N- 分子式
- C6H5NO2
- 平均分子量
- 123.11 g/mol
- 単同位体質量
- 123.0320284
概要
Isonicotinic acid is a pyridinemonocarboxylic acid in which the carboxy group is at position 4 of the pyridine ring. It has a role as a human metabolite and an algal metabolite. It is a conjugate acid of an isonicotinate.
名称と識別子
- 優先名称
- Isonicotinic Acid
- IUPAC
- pyridine-4-carboxylic acid
- 現地名
- イソニコチン酸
- 英語名
- Isonicotinic acid
- 分子式
- C6H5NO2
- 分子量
- 123.11
名称と別名
ISONICOTINIC ACID55-22-14-Pyridinecarboxylic acidPyridine-4-carboxylic acid4-Carboxypyridinegamma-Picolinic acidp-Pyridinecarboxylic acidgamma-Pyridinecarboxylic acidDTXSID8020757NSC-1483Y8SYN761TQDTXCID80757
名称をさらに表示
イソニコチン酸γ-ピコリン酸ピリジン-4-カルボン酸4-ピリジンカルボン酸INAPYRIDINE-3-CARBOXYLIC ACIDIsonicotinicIsonicotic acidcotinic acid
CHEBI:6032Acid, IsonicotinicRefChem:791922200-228-24-Picolinic acid.gamma.-Picolinic acidAcide iso-nicotinique1,4-Dihydroisonicotinic acid
データベース識別子
- CAS
163751-04-0、55-22-1- PubChem CID
- 5922
- DTXSID
DTXSID8020757- ChEMBL
CHEMBL1203- ChEBI
CHEBI:6032- UNII
- Y8SYN761TQ
- EC Number
- 200-228-2
- Nikkaji
- J4.559D、J452.015G
物性
構造計算による物性
- XLogP
- 0.4
- 極性表面積
- 50.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 108
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Pyridines
SpringerMaterials PropertiesChemical shift
LogP-0.57
Vapor Pressure0.00789 [mmHg]
Physical DescriptionSolid; [Merck Index] Beige powder; [Sigma-Aldrich MSDS]
Dissociation Constants1.77
物理化学的性質
- 融点
- 300 °C · ≥300 °C (lit.)
- 沸点
- 260 °C · 260 °C (15 mmHg)
- 比重(密度)
- 1 · 1,47g/cm
- 屈折率
- 1.5423 · 1.5423 (estimate)
- 闪点
- 260 °C/15mm · 260°C/15mm
- 貯蔵温度
- no restrictions.
- 溶解性
- 6 g/リットル · 6g/リットル
- 酸解離定数(Pka)
- 4.96 · 4.96(at 25℃)
- 外見
- 粉
- 色
- 黄色から黄褐色
- PH
- 3 · 3-4 (6g/l, H2O, 20℃)(saturated solution)
- 由来生物
- rabbit
- 水溶解度
- 5.2 g/L · 5.2g/L(20℃)
- Merck
- 14 · 14,5187
- BRN
- 109599 · 109599
- Henry's Law Constant
- 1.6 · 1.6×104 mol/(m3Pa) at 25℃, Abraham and Jr. (2019)
- 化粧品成分の機能
- スキンコンディショニング - その他
- InChI
- 1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
- InChIKey
- TWBYWOBDOCUKOW-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccncc1
- CAS データベース
- 55 · 55-22-1(CAS DataBase Reference)
- NISTの化学物質情報
- Isonicotinic acid(55-22-1)
- EPAの化学物質情報
- Isonicotinic acid (55-22-1)
化学的性質
化学的特性isonicotinic acid is also known as pyridine-4-carboxylic acid. white to light yellow crystal powder or white needle crystals. odorless, sublimable. molecular weight 123.11. melting point 319°C . slightly soluble in cold water, soluble in hot water, insoluble in alcohol, benzene and ether. isonicotinic acid is an amphoteric compound that is soluble in both acids and bases. soluble in hot water and ethanol, slightly soluble in cold water and ether. stable to heat and oxidation.
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 35.8% (34 of 95) of reports.
Warning
H315 (57.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 95 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 4-Pyridinecarboxylic acid
Status: Active Update: 16-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22523
4-Pyridinecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards Summary
Causes somnolence, ataxia, and changes in motor activity in oral lethal-dose studies of rats; Causes other liver changes and multiple enzyme effects in 40-day intermittent oral studies of rats; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS] See Nicotinic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (57.9%)
毒性情報
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- NS1103000
- 毒性
- LD50 orally in Rabbit: 5000 mg/kg
- hs_code
- 29333999
- risk_code
- 36/37/38
- 化審法
- (9)-185
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Acute Tox. 4 Oral
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
Tissue LocationsKidney
用途と製造
General Manufacturing Information4-Pyridinecarboxylic acid: ACTIVE
応用分野
解説イソニコチン酸,熱水に可溶，冷水，エチルアルコール，エーテル，ベンゼンに難溶。抗結核薬のイソニアジドの合成原料である。ブリタニカ国際大百科事典 小項目事典 ブリタニカ
使用Isonicotinic acid is a metabolite of isoniazid. It is an isomer of nicotinic acid. The chronic toxicity of isonicotinic acid is slightly higher than that of isonicotinic acid hydrazide ( INH ) .Isonicotinic acid is a moderately basic compound (based on its pKa). Isonicotinic acid is an organic compound with a carboxyl group on a pyridine ring. The carboxyl group for isonicotinic acid is on the 4-position instead of the 3-position for nicotinic acid. It is an isomer of nicotinic acid. Isonicotinic acid is a metabolite of isoniazid.Isonicotinic acid considered to be inactive isomer of nicotinic acid. Isonicotinic acid is a metabolite of pyridine-4-carboxy hydrazide (isonicotinyl hydrazide; isoniazid) a front-line weapon in the battle against tuberculosis. Isonicotinic acid and its derivatives are used in manufacturing pharmaceuticals and agrochemicals.Used in the biological study of differentiation induced by nicotinic acid, nicotinamide and isonicotinic acid in human leukemia cell lines
調製方法
製造方法Isonicotinic acid is synthesized by continuous oxidation with 4-methylpyridine as raw material and vanadium pentoxide as catalyst. The purity of the industrial product isonicotinic acid is more than 95%, and the yield of the above method is 70-75%. The consumption of 4-methylpyridine per ton of product is 1070kg.
純化方法Crystallise the acid repeatedly from water and dry it under vacuum at 110o or sublime it at 260o/15mm (m 319o). [Beilstein 22 III/IV 518, 22/2 V 188.]
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海泰矶林实业有限公司02150630626 17717886015 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]
山东前元高分子材料有限公司18678041314 18765609661 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
大连美仑生物技术有限公司0411-62910999 13889544652 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
上海德默医药科技有限公司400-021-7337 2355568890 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
安徽德信佳生物医药有限公司0531-82375818 15064153060 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
湖南汇百侍生物科技有限公司0731-85526065 13308475853 · [email protected]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
河南多贝化工有限公司0370-2785118 17550508557 · [email protected]
北京泰亚杰科技有限公司021-33690831-8001 13552411790;18616022633 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
深圳康特腾科技有限公司86-0755-86635001 · [email protected]
越林试剂021-62960152 · [email protected]
南京杜莱生物技术有限公司025-84699383-8003;025-846993838003-8003 18013301590 · [email protected]
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
補足説明
定義ChEBI: Isonicotinic acid is a pyridinemonocarboxylic acid in which the carboxy group is at position 4 of the pyridine ring. It has a role as a human metabolite and an algal metabolite. It is a conjugate acid of an isonicotinate.
関連反応
399 件
関連ノート
読み込み中…