2-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]acetic acid hydrochloride

• ChemBase ID: 12483
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: c12c(C(=NC(C1)(C)C)NCC(=O)O)cccc2.Cl
• Canonical SMILES: OC(=O)CNC1=NC(C)(C)Cc2c1cccc2.Cl
• InChI: InChI=1S/C13H16N2O2.ClH/c1-13(2)7-9-5-3-4-6-10(9)12(15-13)14-8-11(16)17;/h3-6H,7-8H2,1-2H3,(H,14,15)(H,16,17);1H
• InChIKey: XJLNLULOVGXMKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]acetic acid hydrochloride
• IUPAC Traditional name: [(3,3-dimethyl-4H-isoquinolin-1-yl)amino]acetic acid hydrochloride
• Synonyms: (3,3-Dimethyl-3,4-dihydro-isoquinolin-1-ylamino)-acetic acid hydrochloride

Database IDs

• CAS Number: 1185301-86-3
• MDL Number: MFCD09997043
• PubChem SID: 160975790
• PubChem CID: 46735518

CALCULATED PROPERTIES

• Acid pKa: 2.9817872
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.03575906
• LogD (pH = 7.4): -0.046293933
• Log P: -0.03533737
• Molar Refractivity: 65.4381 cm^3
• Polarizability: 24.776812 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false