7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine

• ChemBase ID: 797533
• Molecular Formular: C9H11ClN2
• Molecular Mass: 182.65004
• Monoisotopic Mass: 182.06107604
• SMILES: c1(cc2c(cc1N)CCNC2)Cl
• Canonical SMILES: Clc1cc2CNCCc2cc1N
• InChI: InChI=1S/C9H11ClN2/c10-8-3-7-5-12-2-1-6(7)4-9(8)11/h3-4,12H,1-2,5,11H2
• InChIKey: BDDFKXZDDQGDSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine
• IUPAC Traditional name: 7-chloro-1,2,3,4-tetrahydroisoquinolin-6-amine
• Synonyms: 7-chloro-1,2,3,4-tetrahydroisoquinolin-6-aMine

Database IDs

• CAS Number: 1259326-52-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7898502
• LogD (pH = 7.4): -0.53952783
• Log P: 1.3466018
• Molar Refractivity: 52.1208 cm^3
• Polarizability: 19.569746 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%