methyl N-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate hydrochloride

• ChemBase ID: 239525
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: C(=O)(Nc1c2c(CNCC2)ccc1)OC.Cl
• Canonical SMILES: COC(=O)Nc1cccc2c1CCNC2.Cl
• InChI: InChI=1S/C11H14N2O2.ClH/c1-15-11(14)13-10-4-2-3-8-7-12-6-5-9(8)10;/h2-4,12H,5-7H2,1H3,(H,13,14);1H
• InChIKey: BANNDGAEHQQXFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate hydrochloride
• IUPAC Traditional name: methyl N-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate hydrochloride
• Synonyms: methyl N-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate hydrochloride

Database IDs

• MDL Number: MFCD22378756
• PubChem SID: 164295435
• PubChem CID: 71756427

CALCULATED PROPERTIES

• Acid pKa: 13.040522
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6837599
• LogD (pH = 7.4): -0.3627087
• Log P: 1.4284847
• Molar Refractivity: 59.1022 cm^3
• Polarizability: 22.139547 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.064

Product Information

• Purity: 95%