3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanoic acid hydrochloride

• ChemBase ID: 29679
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: Cl.C(=O)(O)CCN1Cc2c(CC1)cccc2
• Canonical SMILES: OC(=O)CCN1CCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c14-12(15)6-8-13-7-5-10-3-1-2-4-11(10)9-13;/h1-4H,5-9H2,(H,14,15);1H
• InChIKey: BULPJAWRMYYWNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid hydrochloride
• Synonyms: 3-(1,2,3,4-Tetrahydroisoquinoline-2-yl)-propionic acid hydrochloride

Database IDs

• MDL Number: MFCD10688268
• PubChem SID: 160992986
• PubChem CID: 45598106

CALCULATED PROPERTIES

• Acid pKa: 3.7675827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0635704
• LogD (pH = 7.4): -1.0638541
• Log P: -1.0592489
• Molar Refractivity: 58.6943 cm^3
• Polarizability: 22.60168 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false