[2-(1H-pyrazol-1-yl)pyridin-3-yl]methanamine hydrochloride

• ChemBase ID: 262629
• Molecular Formular: C9H11ClN4
• Molecular Mass: 210.66344
• Monoisotopic Mass: 210.06722405
• SMILES: n1(c2c(CN)cccn2)nccc1.Cl
• Canonical SMILES: NCc1cccnc1n1cccn1.Cl
• InChI: InChI=1S/C9H10N4.ClH/c10-7-8-3-1-4-11-9(8)13-6-2-5-12-13;/h1-6H,7,10H2;1H
• InChIKey: KJXZKPOBNUISGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-pyrazol-1-yl)pyridin-3-yl]methanamine hydrochloride
• IUPAC Traditional name: [2-(pyrazol-1-yl)pyridin-3-yl]methanamine hydrochloride
• Synonyms: [2-(1H-pyrazol-1-yl)pyridin-3-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD12913204
• PubChem SID: 164318539
• PubChem CID: 45792113

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.420322
• LogD (pH = 7.4): -1.4360008
• Log P: 0.56161785
• Molar Refractivity: 51.0497 cm^3
• Polarizability: 19.201723 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.069

Product Information

• Purity: 95%