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

• ChemBase ID: 285086
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C1(c2c(CCN1)cccc2)C(=O)OC.Cl
• Canonical SMILES: COC(=O)C1NCCc2c1cccc2.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c1-14-11(13)10-9-5-3-2-4-8(9)6-7-12-10;/h2-5,10,12H,6-7H2,1H3;1H
• InChIKey: DSWUNNVFNAJVCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18914343
• PubChem SID: 180670617
• PubChem CID: 20136315

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0809227
• LogD (pH = 7.4): 1.4012307
• Log P: 1.4073168
• Molar Refractivity: 53.2146 cm^3
• Polarizability: 21.01266 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.532

Product Information

• Purity: 95%