6-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 799092
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: c1cc2c(cc1N)CC(NC2)C(=O)O
• Canonical SMILES: Nc1cc2CC(NCc2cc1)C(=O)O
• InChI: InChI=1S/C10H12N2O2/c11-8-2-1-6-5-12-9(10(13)14)4-7(6)3-8/h1-3,9,12H,4-5,11H2,(H,13,14)
• InChIKey: ZWQXRXIJLDMLST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• Synonyms: 6-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Database IDs

• CAS Number: 754963-56-9

CALCULATED PROPERTIES

• Acid pKa: 1.0162822
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0961003
• LogD (pH = 7.4): -2.0420213
• Log P: -2.0412397
• Molar Refractivity: 53.1459 cm^3
• Polarizability: 20.145294 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%