benzyl (3R)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride

• ChemBase ID: 178367
• Molecular Formular: C17H18ClNO2
• Molecular Mass: 303.78332
• Monoisotopic Mass: 303.1026065
• SMILES: c1cccc2c1C[C@@H](NC2)C(=O)OCc1ccccc1.Cl
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)OCc1ccccc1.Cl
• InChI: InChI=1S/C17H17NO2.ClH/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;/h1-9,16,18H,10-12H2;1H/t16-;/m1./s1
• InChIKey: HYKDEPCVBMNYCM-PKLMIRHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3R)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride
• IUPAC Traditional name: benzyl (3R)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride
• Synonyms: (3S)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic Acid Phenylmethyl Ester Hydrochloride; (S)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic Acid Benzyl Ester Hydrochloride

Database IDs

• CAS Number: 103733-30-8
• PubChem SID: 164234277
• PubChem CID: 71752462

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.815275
• LogD (pH = 7.4): 3.1259613
• Log P: 3.13179
• Molar Refractivity: 77.8272 cm^3
• Polarizability: 30.696316 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T293760

Quinapril intermediate.