3-(4-chloro-1H-pyrazol-1-yl)propan-1-amine dihydrochloride

• ChemBase ID: 55182
• Molecular Formular: C6H12Cl3N3
• Molecular Mass: 232.53858
• Monoisotopic Mass: 231.00968044
• SMILES: n1(cc(cn1)Cl)CCCN.Cl.Cl
• Canonical SMILES: NCCCn1ncc(c1)Cl.Cl.Cl
• InChI: InChI=1S/C6H10ClN3.2ClH/c7-6-4-9-10(5-6)3-1-2-8;;/h4-5H,1-3,8H2;2*1H
• InChIKey: BWKKPBPJQZCNJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-pyrazol-1-yl)propan-1-amine dihydrochloride
• IUPAC Traditional name: 3-(4-chloropyrazol-1-yl)propan-1-amine dihydrochloride
• Synonyms: [3-(4-Chloro-1H-pyrazol-1-yl)propyl]amine dihydrochloride

Database IDs

• CAS Number: 1006447-90-0
• MDL Number: MFCD13857388
• PubChem SID: 162059945
• PubChem CID: 54759003

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.75776
• LogD (pH = 7.4): -2.396768
• Log P: 0.2681265
• Molar Refractivity: 52.5814 cm^3
• Polarizability: 16.025446 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false