(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride

• ChemBase ID: 68072
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: C1N[C@@H](Cc2ccccc12)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C10H11NO2.ClH/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-4,9,11H,5-6H2,(H,12,13);1H/t9-;/m0./s1
• InChIKey: FXHCFPUEIDRTMR-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
• IUPAC Traditional name: (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
• Synonyms: (S)-1,2,3,4-Tetrahydro-3-isoquinoline-carboxylic acid hydrochloride; (S)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid hydrochloride

Database IDs

• CAS Number: 77497-95-1
• MDL Number: MFCD00800357
• PubChem SID: 162033804
• PubChem CID: 12536272

CALCULATED PROPERTIES

• Acid pKa: 1.8478861
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2092154
• LogD (pH = 7.4): -1.213396
• Log P: -1.2092786
• Molar Refractivity: 48.4455 cm^3
• Polarizability: 18.996552 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%