Basic information
- CAS
74214-63-4- Standard SMILES
O=C(O)c1cc2c(cn1)[nH]c1ccccc12- InChIKey
ARLVFKCLBYUINL-UHFFFAOYSA-N- Molecular formula
- C12H8N2O2
- Average molar mass
- 212.2 g/mol
- Monoisotopic mass
- 212.0585775
Names & identifiers
- Preferred name
- 9H-Pyrido(3,4-b)indole-3-carboxylic acid
- IUPAC
- 9H-pyrido[3,4-b]indole-3-carboxylic acid
- English name
- 9H-beta-Carboline-3-carboxylic acid
- Molecular formula
- C12H8N2O2
- Molecular weight
- 212.2
Names & synonyms
9H-pyrido[3,4-b]indole-3-carboxylic acid74214-63-4Carboline-3-carboxylic acidbeta-Carboline carboxylic acid9H-Pyrido(3,4-b)indole-3-carboxylic acidDTXSID30225209RefChem:123566DTXCID80147700872-753-09H-beta-carboline-3-carboxylic acidMFCD00055076NSC623957
Show more names
beta-carboline-3-carboxylic acid3-carboxy-beta-carbolineMLS001198085b-carboline-3-carboxylic acidCHEMBL11908SCHEMBL1180278beta-carbolin-3-carboxylic acidCHEMBL1972187
Database identifiers
- CAS
74214-63-4- PubChem CID
- 173262
- DTXSID
DTXSID30225209- ChEMBL
CHEMBL11908、CHEMBL1972187- EC Number
- 872-753-0
- Nikkaji
- J331.234H
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 295
Experimental & physicochemical properties
Solubility>31.8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 220 · 220-221 °C
- Boiling point
- 538.7 · 538.7±30.0 °C(Predicted)
- Density
- 1.497 · 1.497±0.06 g/cm3(Predicted)
- pka
- 1.4 · 1.40±0.30(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H302-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
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)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H319-H302-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers5 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
南京世洲生物科技有限公司13675144456 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
武汉易谊化学科技有限公司0711-3617768 13308685235 · [email protected]
兰州康寓信生物科技有限公司0943-8293106 · [email protected]
Related reactions
17 records
Compound notes
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