(3S)-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride

• ChemBase ID: 119920
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: N1[C@H](C(=O)NC)Cc2c(C1)cccc2.Cl
• Canonical SMILES: CNC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c1-12-11(14)10-6-8-4-2-3-5-9(8)7-13-10;/h2-5,10,13H,6-7H2,1H3,(H,12,14);1H/t10-;/m0./s1
• InChIKey: TZELPFDEZYGKLZ-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride
• IUPAC Traditional name: (3S)-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride
• Synonyms: (S)-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride

Database IDs

• PubChem SID: 162108202
• PubChem CID: 51051803

CALCULATED PROPERTIES

• Acid pKa: 15.75754
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.639993
• LogD (pH = 7.4): 0.08129547
• Log P: 0.6781562
• Molar Refractivity: 55.1644 cm^3
• Polarizability: 21.536549 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl