Basic information
- Standard SMILES
O=C(O)c1ccnc2ccccc12- InChIKey
VQMSRUREDGBWKT-UHFFFAOYSA-N- Molecular formula
- C10H7NO2
- Average molar mass
- 173.17 g/mol
- Monoisotopic mass
- 173.04767847
Names & identifiers
- Preferred name
- 4-Quinolinecarboxylic acid
- IUPAC
- quinoline-4-carboxylic acid
- English name
- QUINOLINE-4-CARBOXYLIC ACID
- Molecular formula
- C10H7NO2
- Molecular weight
- 173.17
Names & synonyms
Quinoline-4-carboxylic acid486-74-84-Quinolinecarboxylic acid4-CarboxyquinolineCINCHONINIC ACIDCinchonic acidW6V42SQ9E8NSC-13138CHEBI:18311DTXSID20197567RefChem:912804DTXCID80120058
Show more names
Quinoline-4-carboxylicAKOS BC-0749cinchoninicacidAKOS BBS-000053354-quinolinic acid
207-640-1USAF D-2MFCD00006782NSC 13138CHEMBL44356174-quinolinecarboxylateNSC 13138; 4-Carboxyquinoline; 4-Quinolinic AcidEINECS 207-640-1
Database identifiers
- CAS
486-74-8- PubChem CID
- 10243
- DTXSID
DTXSID20197567- ChEMBL
CHEMBL4435617- ChEBI
CHEBI:18311- UNII
- W6V42SQ9E8
- EC Number
- 207-640-1
- Nikkaji
- J6.015A
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 50.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 205
Experimental & physicochemical properties
Physical DescriptionCream-colored to light brown powder; [Alfa Aesar MSDS]
Collision Cross Section
133.4 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；134.3 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
133.5 Ų [M+H]+；134.6 Ų [M-H]-
Physicochemical properties
- Melting point
- 254 · 254-255 °C (lit.)
- Boiling point
- 348.7 · 348.7±15.0 °C(Predicted)
- Density
- 1.339 · 1.339±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Soluble in DMSO
- form
- powder to crystal
- pka
- 1.03 · 1.03±0.10(Predicted)
- color
- White to Light yellow
- BRN
- 5224 · 5224
- InChI
- InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)
- InChIKey
- VQMSRUREDGBWKT-UHFFFAOYSA-N
- SMILES
- N1C2C(=CC=CC=2)C(C(O)=O)=CC=1
- CAS DataBase Reference
- 486 · 486-74-8(CAS DataBase Reference)
- FDA UNII
- 6 V42SQ9E8 · W6V42SQ9E8
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38-36/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- RTECS
- 3850000 · GD3850000
- HazardClass
- IRRITANT
- HS Code
- 29334900 · 29334900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazards SummaryIntraperitoneal LD50 (mouse) = 200 mg/kg; [RTECS] An irritant; [Alfa Aesar MSDS] See Quinoline.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- GD3850000
- hs_code
- 29334900
- risk_code
- 36/37/38-36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesQuinoline-4-carboxylic Acid for small therapeutic agent compounds.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
河北凡博医药科技有限公司15588346797
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]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
河北展药生物科技有限公司15369953316 +8615369953316 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [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]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [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]
上海景颜化工科技有限公司13817811078 · [email protected]
南京哈柏医药科技有限公司13376080562 13376090521 · [email protected]
北京零式京安科技有限责任公司10-61256048 13810278579 · [email protected]
苏州启航生物科技有限公司18662190603;18151111370 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
上海偕腾生物科技有限公司+86-021-58975553 · [email protected]
越林试剂021-62960152 · [email protected]
上海彰锐化工科技有限公司021-54880687
北京环宇世纪化学科技有限公司hysj_bj.com
上海将来实业股份有限公司021-61552785 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
郑州鸿晟医药科技有限公司0371-0371-13526885213 15637198702 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
上海卓因生物科技有限公司021-61317773 · [email protected]
上海默达医药科技有限公司+86 (0)21 51320687 51371369 1744605818
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
南京一番化成生物科技有限公司025-025-52700520 18914499889
上海嵩爰化工科技有限公司010-1234567 18521000990 · [email protected]
上海孚一生物科技有限公司+86 (21) 61124340
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
诺尔凯立科技有限公司86-(0)21-31261262 373522135 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
郑州阿尔法化工有限公司0371-53765687 18937137882 · [email protected]
南京艾比克斯生化科技有限公司025-87193546 18652950785 · [email protected]
上海思言生物科技有限公司021-50908862，442785678，326799392 18721037013 · [email protected]
Additional notes
DefinitionChEBI: Quinoline-4-carboxylic acid is a quinolinemonocarboxylic acid. It is a conjugate acid of a quinoline-4-carboxylate.
Related reactions
61 records
Linked notes
Loading…