12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxylic acid
Basic information
- CAS
108561-87-1- Standard SMILES
O=C(O)c1ccc2c(=O)n3c(nc2c1)CCCCC3- InChIKey
QBMVXMQGHLNPHJ-UHFFFAOYSA-N- Molecular formula
- C14H14N2O3
- Average molar mass
- 258.27 g/mol
- Monoisotopic mass
- 258.10044231
Names & identifiers
- Preferred name
- 12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxylic acid
- IUPAC
- 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid
- English name
- 12-Oxo-6,7,8,9,10,12-hexahydro-azepino[2,1-b]quinazoline-3-carboxylic acid
- Molecular formula
- C14H14N2O3
- Molecular weight
- 0
Names & synonyms
12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxylic acid12-oxo-6H,7H,8H,9H,10H,12H-azepino(2,1-b)quinazoline-3-carboxylic acidRefChem:437357898-965-3108561-87-112-oxo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carboxylic acid12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acidMFCD0462170512-Oxo-6,7,8,9,10,12-hexahydro-azepino[2,1-b]quinazoline-3-carboxylic acid6,7,8,9,10,12-Hexahydro-12-oxoazepino[2,1-b]quinazoline-3-carboxylic acidAzepino[2,1-b]quinazoline-3-carboxylicacid, 6,7,8,9,10,12-hexahydro-12-oxo-CHEMBL287920
Show more names
DTXSID20368472IEA56187SBB023977STK351025AKOS000121767CS-0218405EN300-00873G56330
Database identifiers
- CAS
108561-87-1- PubChem CID
- 2394058
- DTXSID
DTXSID20368472- ChEMBL
CHEMBL287920- EC Number
- 898-965-3
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 70 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 432
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Compound notes
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