7-bromo-1,2,3,4-tetrahydronaphthalen-2-amine hydrochloride

• ChemBase ID: 799720
• Molecular Formular: C10H13BrClN
• Molecular Mass: 262.57392
• Monoisotopic Mass: 260.9919891
• SMILES: Cl.NC1CCc2c(cc(cc2)Br)C1
• Canonical SMILES: NC1Cc2cc(Br)ccc2CC1.Cl
• InChI: InChI=1S/C10H12BrN.ClH/c11-9-3-1-7-2-4-10(12)6-8(7)5-9;/h1,3,5,10H,2,4,6,12H2;1H
• InChIKey: KFPANHDJMXKDEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,2,3,4-tetrahydronaphthalen-2-amine hydrochloride
• IUPAC Traditional name: 7-bromo-1,2,3,4-tetrahydronaphthalen-2-amine hydrochloride
• Synonyms: 7-Bromo-1,2,3,4-tetrahydro-naphthalen-2-ylamine hydrochloride

Database IDs

• CAS Number: 1187928-01-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.31830058
• LogD (pH = 7.4): 0.22708644
• Log P: 2.7006524
• Molar Refractivity: 54.49 cm^3
• Polarizability: 21.049294 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true