(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 280499
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1[C@H](C(=O)N)Cc2c(C1)cccc2
• Canonical SMILES: NC(=O)[C@H]1NCc2c(C1)cccc2
• InChI: InChI=1S/C10H12N2O/c11-10(13)9-5-7-3-1-2-4-8(7)6-12-9/h1-4,9,12H,5-6H2,(H2,11,13)/t9-/m0/s1
• InChIKey: JFMNKDRNEZZRBW-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 134732-98-2
• MDL Number: MFCD08059290
• PubChem SID: 180666030
• PubChem CID: 7128808

CALCULATED PROPERTIES

• Acid pKa: 16.131601
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8414783
• LogD (pH = 7.4): -0.123713605
• Log P: 0.45448014
• Molar Refractivity: 50.2677 cm^3
• Polarizability: 19.693335 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.211

Product Information

• Purity: 95%