(3-{2-methylpyrazolo[1,5-a]pyrimidin-7-yl}phenyl)methanamine hydrochloride

• ChemBase ID: 38011
• Molecular Formular: C14H15ClN4
• Molecular Mass: 274.7487
• Monoisotopic Mass: 274.09852418
• SMILES: n12c(cc(n2)C)nccc1c1cc(CN)ccc1.Cl
• Canonical SMILES: NCc1cccc(c1)c1ccnc2n1nc(c2)C.Cl
• InChI: InChI=1S/C14H14N4.ClH/c1-10-7-14-16-6-5-13(18(14)17-10)12-4-2-3-11(8-12)9-15;/h2-8H,9,15H2,1H3;1H
• InChIKey: SVYPZQDCUNBXPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{2-methylpyrazolo[1,5-a]pyrimidin-7-yl}phenyl)methanamine hydrochloride
• IUPAC Traditional name: (3-{2-methylpyrazolo[1,5-a]pyrimidin-7-yl}phenyl)methanamine hydrochloride
• Synonyms: [3-(2-Methylpyrazolo[1,5-a]pyrimidin-7-yl)benzyl]-amine hydrochloride

Database IDs

• MDL Number: MFCD12028410
• PubChem SID: 161001318
• PubChem CID: 46737046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5014677
• LogD (pH = 7.4): -0.49399808
• Log P: 1.4773377
• Molar Refractivity: 81.8522 cm^3
• Polarizability: 28.505625 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false