5-Amino-2-(octahydro-2(1H)-isoquinolinyl)benzoic acid
Basic information
- CAS
78243-64-8- Standard SMILES
Nc1ccc(N2CCC3CCCCC3C2)c(C(=O)O)c1- InChIKey
DADPWHUJQRSREC-UHFFFAOYSA-N- Molecular formula
- C16H22N2O2
- Average molar mass
- 274.36 g/mol
- Monoisotopic mass
- 274.16812795
Names & identifiers
- Preferred name
- 5-Amino-2-(octahydro-2(1H)-isoquinolinyl)benzoic acid
- IUPAC
- 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid
Names & synonyms
5-Amino-2-(octahydro-2(1H)-isoquinolinyl)benzoic acidDTXSID20121296578243-64-85-Amino-2-(octahydroisoquinolin-2(1H)-yl)benzoic acid
Database identifiers
- CAS
78243-64-8- PubChem CID
- 12784656
- DTXSID
DTXSID201212965
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 66.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 360
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Compound notes
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