Basic information
- CAS
89177-61-7- Standard SMILES
O=C(O)CN1C(=O)C(CS)CCc2ccccc21- InChIKey
POKJPDPLOMMJRU-UHFFFAOYSA-N- Molecular formula
- C13H15NO3S
- Average molar mass
- 265.33 g/mol
- Monoisotopic mass
- 265.07726451
Overview
RN & structure given in first source; RN given refers to parent cpd
Names & identifiers
- Preferred name
- 3-(Mercaptomethyl-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic acid), dicyclohexylamine salt
- IUPAC
- 2-[2-oxo-3-(sulfanylmethyl)-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
- English name
- 1-Cmtbao
- Molecular formula
- C13H15NO3S
- Molecular weight
- 265.3281
Names & synonyms
1-Cmtbao89177-61-71-(Carboxymethyl)-3-(mercaptomethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one3-(Mercaptomethyl-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic acid), dicyclohexylamine saltRefChem:92673CHEMBL434687DTXSID401008689BDBM50027839(3-Mercaptomethyl-2-oxo-2,3,4,5-tetrahydro-benzo[b]azepin-1-yl)-acetic acid[2-Oxo-3-(sulfanylmethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid
Database identifiers
- CAS
89177-61-7- PubChem CID
- 145993
- DTXSID
DTXSID401008689- ChEMBL
CHEMBL434687
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 334
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…