1,2,3,4-tetrahydroquinoline-5-carboxamide hydrochloride

• ChemBase ID: 265457
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: c1(c2c(NCCC2)ccc1)C(=O)N.Cl
• Canonical SMILES: NC(=O)c1cccc2c1CCCN2.Cl
• InChI: InChI=1S/C10H12N2O.ClH/c11-10(13)8-3-1-5-9-7(8)4-2-6-12-9;/h1,3,5,12H,2,4,6H2,(H2,11,13);1H
• InChIKey: LADUGRROZCXSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinoline-5-carboxamide hydrochloride
• IUPAC Traditional name: 1,2,3,4-tetrahydroquinoline-5-carboxamide hydrochloride
• Synonyms: 1,2,3,4-tetrahydroquinoline-5-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD14705759
• PubChem SID: 164321367
• PubChem CID: 47002410

CALCULATED PROPERTIES

• Acid pKa: 14.947026
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.75658363
• LogD (pH = 7.4): 0.7808037
• Log P: 0.78112143
• Molar Refractivity: 53.2408 cm^3
• Polarizability: 19.017761 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 267°C
• Hydrophobicity(logP): 1.044

Product Information

• Purity: 95%