1,2,3,4-tetrahydroisoquinoline-1-carboxamide

• ChemBase ID: 272145
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: C1(c2c(CCN1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)C1NCCc2c1cccc2
• InChI: InChI=1S/C10H12N2O/c11-10(13)9-8-4-2-1-3-7(8)5-6-12-9/h1-4,9,12H,5-6H2,(H2,11,13)
• InChIKey: SWXSODIZVQALAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15144270
• PubChem SID: 164328055
• PubChem CID: 12496947

CALCULATED PROPERTIES

• Acid pKa: 16.09373
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8604641
• LogD (pH = 7.4): -0.13965985
• Log P: 0.45448014
• Molar Refractivity: 50.2677 cm^3
• Polarizability: 19.615229 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 0.361

Product Information

• Purity: 95%