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

• ChemBase ID: 282328
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: c12C(C(=O)N)NCCc1c(N)ccc2
• Canonical SMILES: NC(=O)C1NCCc2c1cccc2N
• InChI: InChI=1S/C10H13N3O/c11-8-3-1-2-7-6(8)4-5-13-9(7)10(12)14/h1-3,9,13H,4-5,11H2,(H2,12,14)
• InChIKey: HSIMEVRYNPDDLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
• IUPAC Traditional name: 5-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
• Synonyms: 5-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

Database IDs

• MDL Number: MFCD17977207
• PubChem SID: 180667859
• PubChem CID: 50989592

CALCULATED PROPERTIES

• Acid pKa: 16.153519
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.7415798
• LogD (pH = 7.4): -1.0102478
• Log P: -0.37444583
• Molar Refractivity: 54.9681 cm^3
• Polarizability: 20.75673 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.866

Product Information

• Purity: 95%