1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid hydrochloride

• ChemBase ID: 70400
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: C1(NCCc2ccccc12)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1NCCc2c1cccc2.Cl
• InChI: InChI=1S/C10H11NO2.ClH/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;/h1-4,9,11H,5-6H2,(H,12,13);1H
• InChIKey: PMPYPSNDPNMYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid hydrochloride
• Synonyms: 1,2,3,4-Tetrahydroisoquinoline-1-carboxylic acid hydrochloride

Database IDs

• CAS Number: 5926-71-6
• MDL Number: MFCD01829838
• PubChem SID: 162036119
• PubChem CID: 2733448

CALCULATED PROPERTIES

• Acid pKa: 1.790513
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2093581
• LogD (pH = 7.4): -1.213132
• Log P: -1.2094164
• Molar Refractivity: 48.4455 cm^3
• Polarizability: 18.919699 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): -1.194

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%