基本情報
- CAS
329-89-5- 標準SMILES
NC(=O)c1ccc(N)nc1- InChIKey
ZLWYEPMDOUQDBW-UHFFFAOYSA-N- 分子式
- C6H7N3O
- 平均分子量
- 137.14 g/mol
- 単同位体質量
- 137.05891184
概要
6-aminonicotinamide is a white crystalline solid. (NTP, 1992)
名称と識別子
- 優先名称
- 6-Aminonicotinamide
- IUPAC
- 6-aminopyridine-3-carboxamide
- 現地名
- 6-アミノニコチンアミド
- 英語名
- 6-Aminopyridine-3-carboxamide
- 分子式
- C6H7N3O
- 分子量
- 137.14
名称と別名
名称をさらに表示
データベース識別子
- CAS
329-89-5- PubChem CID
- 9500
- DTXSID
DTXSID5051446- ChEMBL
CHEMBL1324108- ChEBI
CHEBI:74514- UNII
- D6FNW67F2B
- EC Number
- 206-349-7
- Nikkaji
- J35.401E
物性
構造計算による物性
- XLogP
- 0.7
- 極性表面積
- 82 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 137
実験および物理化学的性質
Collision Cross Section
130.2 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID5051446]
125.11 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
125.7 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学的性質
- 融点
- 245 · 245-248 °C (lit.)
- 沸点
- 251.97 °C · 251.97°C (rough estimate)
- 比重(密度)
- 1.262 · 1.2620 (rough estimate)
- 屈折率
- 1.691 · 1.6910 (estimate)
- 貯蔵温度
- Keep in dark place,Inert atmosphere,Room temperature
- 溶解性
- 2 O; · insoluble in H2O; insoluble in EtOH; ≥13.7 mg/mL in DMSO
- 外見
- powder to crystal
- 酸解離定数(Pka)
- 15.66 · 15.66±0.50(Predicted)
- 色
- White to Light yellow
- 水溶解度
- ジメチルスルホキシド(DMSO)に可溶。水に不溶。
- BRN
- 116042 · 116042
- InChI
- InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)
- InChIKey
- ZLWYEPMDOUQDBW-UHFFFAOYSA-N
- SMILES
- C1=NC(N)=CC=C1C(N)=O
- CAS データベース
- 329 · 329-89-5(CAS DataBase Reference)
- NISTの化学物質情報
- 6 · Nicotinamide, 6-amino-(329-89-5)
- EPAの化学物質情報
- 6 · 6-Aminonicotinamide (329-89-5)
安全と法規制
GHS分類
GHS Classification
Danger
H360 (98.6%): May damage fertility or the unborn child [Danger Reproductive toxicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 72 reports by companies from 5 notifications to the ECHA C&L Inventory.
危険有害性情報
Reactivity Profile
An amine and amide. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides. Organic amides/imides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides/imides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx).
安全と保護具
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. You should then dampen the solid spill material with 60-70% methanol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with methanol to pick up any remaining material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent-wash contaminated surfaces with 60-70% methanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
安全データ
- wgk
- 3
- rtecs
- US4550000
- ridadr
- 1655
- hs_code
- 29333990
- risk_code
- 61
- hazard_code
- T
- hazard_note
- Toxic
- safety_code
- 53-45
- hazard_class
- 6.1
- packing_group
- II
- Hazard Classifications
- Repr. 1B
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
化学と産業
薬理情報
応用分野
使用antineoplastic, apoptosis inducer
一般的な説明White crystalline solid.
上流・下流製品情報
上流原料
サプライヤー100 社
補足説明
定義ChEBI: A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 6-aminonicotinic acid with ammonia. An inhibitor of the NADP+-dependent enzyme, 6-phosphogluconate dehydrogenase, it interferes with glycolysis resulting in ATP depletion and synergizes with DNA-crosslinking chemotherapy drugs, such as cisplatin, in killing cancer cells.
関連反応
化合物ノート
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