4,5-dihydro-1H-pyrazol-3-amine hydrochloride

• ChemBase ID: 245900
• Molecular Formular: C3H8ClN3
• Molecular Mass: 121.56872
• Monoisotopic Mass: 121.04067495
• SMILES: N1=C(CCN1)N.Cl
• Canonical SMILES: NC1=NNCC1.Cl
• InChI: InChI=1S/C3H7N3.ClH/c4-3-1-2-5-6-3;/h5H,1-2H2,(H2,4,6);1H
• InChIKey: OHZJHSVVHGSWSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydro-1H-pyrazol-3-amine hydrochloride
• IUPAC Traditional name: 4,5-dihydro-1H-pyrazol-3-amine hydrochloride
• Synonyms: 4,5-dihydro-1H-pyrazol-3-amine hydrochloride

Database IDs

• MDL Number: MFCD23144174
• PubChem SID: 164301810
• PubChem CID: 12576606

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4917893
• LogD (pH = 7.4): -2.8641593
• Log P: -1.094918
• Molar Refractivity: 33.597 cm^3
• Polarizability: 8.828328 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.656

Product Information

• Purity: 95%