1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid hydrochloride

• ChemBase ID: 244090
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: C(=O)(c1cc2c(cc1)CCNC2)O.Cl
• Canonical SMILES: OC(=O)c1ccc2c(c1)CNCC2.Cl
• InChI: InChI=1S/C10H11NO2.ClH/c12-10(13)8-2-1-7-3-4-11-6-9(7)5-8;/h1-2,5,11H,3-4,6H2,(H,12,13);1H
• InChIKey: AAOPPOUJUYGRIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid hydrochloride
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid hydrochloride
• Synonyms: 1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD09056810
• PubChem SID: 164300000
• PubChem CID: 53420299

CALCULATED PROPERTIES

• Acid pKa: 3.8971472
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2504255
• LogD (pH = 7.4): -1.2463326
• Log P: -1.2436656
• Molar Refractivity: 49.8718 cm^3
• Polarizability: 18.891817 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.932

Product Information

• Purity: 95%