methyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate hydrochloride

• ChemBase ID: 64598
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C1(c2c(CNC1)cccc2)C(=O)OC.Cl
• Canonical SMILES: COC(=O)C1CNCc2c1cccc2.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c1-14-11(13)10-7-12-6-8-4-2-3-5-9(8)10;/h2-5,10,12H,6-7H2,1H3;1H
• InChIKey: CKUUSORWZQEPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate hydrochloride
• Synonyms: Methyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate hydrochloride

Database IDs

• CAS Number: 681448-82-8
• MDL Number: MFCD09025764
• PubChem SID: 162030337
• PubChem CID: 44118262

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5262256
• LogD (pH = 7.4): 0.19875726
• Log P: 1.0960292
• Molar Refractivity: 53.4706 cm^3
• Polarizability: 21.088614 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%