Basic information
- CAS
690632-31-6- Standard SMILES
O=C(O)c1cncc(-n2cccc2)c1- InChIKey
MBHJQDUXANKYCO-UHFFFAOYSA-N- Molecular formula
- C10H8N2O2
- Average molar mass
- 188.18 g/mol
- Monoisotopic mass
- 188.0585775
Names & identifiers
- Preferred name
- 5-(1H-pyrrol-1-yl)pyridine-3-carboxylic acid
- IUPAC
- 5-pyrrol-1-ylpyridine-3-carboxylic acid
- English name
- 5-(1H-PYRROL-1-YL)NICOTINIC ACID
- Molecular formula
- C10H8N2O2
- Molecular weight
- 188.18
Names & synonyms
5-(1H-pyrrol-1-yl)pyridine-3-carboxylic acidRefChem:529083830-897-15-(1H-pyrrol-1-yl)nicotinic acid690632-31-65-pyrrol-1-ylpyridine-3-carboxylic acidMFCD04971938F1926-00195-pyrrolylpyridine-3-carboxylic acidAF-399/432322385-(1-Pyrrolyl)nicotinic acidSCHEMBL1423044
Show more names
AKOS BBS-00001374IFLAB-BB F1926-00195-PYRROL-1-YL-NICOTINIC ACID5-pyrrol-1-ylpyridine-3-carboxylicaci3-Pyridinecarboxylic acid, 5-(1H-pyrrol-1-yl)-
SCHEMBL30835180DTXSID20365986MBHJQDUXANKYCO-UHFFFAOYSA-NSMSSF-0532956QCB63231SBB039014AKOS000267476PS-5238
Database identifiers
- CAS
690632-31-6- PubChem CID
- 2050101
- DTXSID
DTXSID20365986- EC Number
- 830-897-1
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 214
Physicochemical properties
- Boiling point
- 412.7 · 412.7±35.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 3 · 3.00±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335-H302
- Precautionary statements
- 261 · P261-P271-P280
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36
- Safety Statements
- 26 · 26
- HS Code
- 2933399990 · 2933399990
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933399990
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Hazard statements
- H315-H319-H335-H302
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Suppliers4 total
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
上海晶石医药科技有限公司021-000000 · [email protected]
重庆卡兰医药有限公司[email protected]
Related reactions
3 records
Compound notes
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