3-Amino-4-(azepan-1-yl)benzoic acid
Basic information
- CAS
693805-72-0- Standard SMILES
Nc1cc(C(=O)O)ccc1N1CCCCCC1- InChIKey
PNAOMCRVWSJFAJ-UHFFFAOYSA-N- Molecular formula
- C13H18N2O2
- Average molar mass
- 234.29 g/mol
- Monoisotopic mass
- 234.13682782
Names & identifiers
- Preferred name
- 3-Amino-4-(azepan-1-yl)benzoic acid
- IUPAC
- 3-amino-4-(azepan-1-yl)benzoic acid
- English name
- AKOS BC-2598
- Molecular formula
- C13H18N2O2
- Molecular weight
- 234.29
Names & synonyms
693805-72-03-amino-4-(azepan-1-yl)benzoic acid3-amino-4-(1-azepanyl)benzoic acidAKOS BC-2598MFCD03997647MLS000062802CHEMBL1491490DTXSID00358412HMS2470C063-Amino-4-(1-azepanyl)benzoicacidBBL0301923-amino-4-(azepan-1-yl)benzoicacid
Show more names
CHEMBRDG-BB 75958513-amino-4-(1-azepanyl)benzoic acid(SALTDATA: FREE)Benzoic acid, 3-amino-4-(hexahydro-1H-azepin-1-yl)-
AKOS000345212FS-5554SB81064SDCCGMLS-0027076.P002SMR000073669DB-183224CS-0317318F315497
Database identifiers
- CAS
693805-72-0- PubChem CID
- 893799
- DTXSID
DTXSID00358412- ChEMBL
CHEMBL1491490
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 66.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 262
Physicochemical properties
- Boiling point
- 453.7 · 453.7±40.0 °C(Predicted)
- Density
- 1.206 · 1.206±0.06 g/cm3(Predicted)
- pka
- 4.29 · 4.29±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · 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.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
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Compound notes
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