Cinnoline-4-carboxylic acid
Basic information
- CAS
21905-86-2- Standard SMILES
O=C(O)c1cnnc2ccccc12- InChIKey
ZKOMQFDQFTVPBZ-UHFFFAOYSA-N- Molecular formula
- C9H6N2O2
- Average molar mass
- 174.16 g/mol
- Monoisotopic mass
- 174.04292743
Overview
Cinnoline-4-carboxylic acid has been reported in Streptomyces with data available.
Names & identifiers
- Preferred name
- Cinnoline-4-carboxylic acid
- IUPAC
- cinnoline-4-carboxylic acid
- English name
- Cinnoline-4-carboxylic acid
- Molecular formula
- C9H6N2O2
- Molecular weight
- 174.16
Names & synonyms
Cinnoline-4-carboxylic acid4-Cinnolinecarboxylic acid548UJ2I0O2NSC-75570UNII-548UJ2I0O2DTXSID80176318EINECS 244-650-5NSC 75570RefChem:126284DTXCID4098809244-650-521905-86-2
Show more names
AIDS-125543Cinnoline-4-carboxylic acid 97%
MFCD00006813MLS002693949NSC755704-cinnolinecarboxyliccinnolinecarboxylic acidcinnoline 4-carboxylic acidNCIOpen2_000512SCHEMBL335334
Database identifiers
- CAS
21905-86-2- PubChem CID
- 89099
- DTXSID
DTXSID80176318- ChEMBL
CHEMBL1892963- UNII
- 548UJ2I0O2
- EC Number
- 244-650-5
- Nikkaji
- J225.478F
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 63.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 208
Physicochemical properties
- Melting point
- 175 °C · 175 °C (dec.)(lit.)
- Boiling point
- 423.7 · 423.7±37.0 °C(Predicted)
- Density
- 1.421 · 1.421±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder
- pka
- 2.87 · 2.87±0.10(Predicted)
- InChI
- 1S/C9H6N2O2/c12-9(13)7-5-10-11-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)
- InChIKey
- ZKOMQFDQFTVPBZ-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cnnc2ccccc12
- FDA UNII
- 548 UJ2I0O2 · 548UJ2I0O2
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (50%): 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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- wgk
- 3
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Related reactions
2 records
Compound notes
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