(3R,4aS,8aS)-decahydroisoquinoline-3-carboxylic acid hydrochloride

• ChemBase ID: 165491
• Molecular Formular: C10H18ClNO2
• Molecular Mass: 219.70842
• Monoisotopic Mass: 219.1026065
• SMILES: C1CC[C@H]2[C@@H](C1)C[C@@H](NC2)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@@H]1NC[C@@H]2[C@H](C1)CCCC2.Cl
• InChI: InChI=1S/C10H17NO2.ClH/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h7-9,11H,1-6H2,(H,12,13);1H/t7-,8+,9+;/m0./s1
• InChIKey: UHPVXZBGHNSXBU-FZRXOQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4aS,8aS)-decahydroisoquinoline-3-carboxylic acid hydrochloride
• IUPAC Traditional name: (3R,4aS,8aS)-decahydroisoquinoline-3-carboxylic acid hydrochloride
• Synonyms: (3S,4aS,8aS)-Decahydroisoquinolinecarboxylic Acid, Hydrochloride Salt (90%)

Database IDs

• CAS Number: 115238-58-9
• PubChem SID: 162259624
• PubChem CID: 71315232

CALCULATED PROPERTIES

• Acid pKa: 2.1640446
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0466975
• LogD (pH = 7.4): -1.046811
• Log P: -1.0465914
• Molar Refractivity: 49.0853 cm^3
• Polarizability: 19.736694 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Off-White Low Melting Solid
• Melting Point: >80°C (dec.)

Safety Information

• Storage Condition: Refrigerator