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

• ChemBase ID: 267188
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1(C(=O)N)Cc2c(CC1)cccc2
• Canonical SMILES: NC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C10H12N2O/c11-10(13)12-6-5-8-3-1-2-4-9(8)7-12/h1-4H,5-7H2,(H2,11,13)
• InChIKey: NCOFBBARJYKKNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09737821
• PubChem SID: 164323098
• PubChem CID: 13442640

CALCULATED PROPERTIES

• Acid pKa: 15.946051
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8478799
• LogD (pH = 7.4): 0.8478799
• Log P: 0.8478799
• Molar Refractivity: 50.8582 cm^3
• Polarizability: 19.301668 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 0.445

Product Information

• Purity: 95%