3-amino-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid

• ChemBase ID: 799093
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: C1Cc2c(CC1)c(c(nc2)N)C(=O)O
• Canonical SMILES: OC(=O)c1c(N)ncc2c1CCCC2
• InChI: InChI=1S/C10H12N2O2/c11-9-8(10(13)14)7-4-2-1-3-6(7)5-12-9/h5H,1-4H2,(H2,11,12)(H,13,14)
• InChIKey: VZRCUHMQWPZOEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid
• IUPAC Traditional name: 3-amino-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid
• Synonyms: 3-amino-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid

Database IDs

• CAS Number: 130688-31-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.56614935
• LogD (pH = 7.4): 0.44732535
• Log P: 0.5688462
• Molar Refractivity: 53.6534 cm^3
• Polarizability: 19.409754 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 2.8834164

PROPERTIES

Product Information

• Purity: 98%