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

• ChemBase ID: 799091
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: c1(cc2c(cc1)CC(NC2)C(=O)O)N
• Canonical SMILES: OC(=O)C1NCc2c(C1)ccc(c2)N
• InChI: InChI=1S/C10H12N2O2/c11-8-2-1-6-4-9(10(13)14)12-5-7(6)3-8/h1-3,9,12H,4-5,11H2,(H,13,14)
• InChIKey: HXXXNZYXVHOELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 756803-94-8

CALCULATED PROPERTIES

• Acid pKa: 1.0174068
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0929155
• LogD (pH = 7.4): -2.0423534
• Log P: -2.0411897
• Molar Refractivity: 53.1459 cm^3
• Polarizability: 20.145304 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%