isoquinolin-4-amine hydrochloride

• ChemBase ID: 243888
• Molecular Formular: C9H9ClN2
• Molecular Mass: 180.63416
• Monoisotopic Mass: 180.04542598
• SMILES: n1cc(c2c(c1)cccc2)N.Cl
• Canonical SMILES: Nc1cncc2c1cccc2.Cl
• InChI: InChI=1S/C9H8N2.ClH/c10-9-6-11-5-7-3-1-2-4-8(7)9;/h1-6H,10H2;1H
• InChIKey: FTZAXOHFFATABT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-4-amine hydrochloride
• IUPAC Traditional name: isoquinolin-4-amine hydrochloride
• Synonyms: isoquinolin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD09839777
• PubChem SID: 164299798
• PubChem CID: 71607415

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5881658
• LogD (pH = 7.4): 0.909105
• Log P: 0.91612417
• Molar Refractivity: 45.0517 cm^3
• Polarizability: 18.158134 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 1.492

Product Information

• Purity: 95%