2-(3-cyclopropyl-4H-1,2,4-triazol-4-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 276397
• Molecular Formular: C7H14Cl2N4
• Molecular Mass: 225.11886
• Monoisotopic Mass: 224.05955183
• SMILES: c1(n(cnn1)CCN)C1CC1.Cl.Cl
• Canonical SMILES: NCCn1cnnc1C1CC1.Cl.Cl
• InChI: InChI=1S/C7H12N4.2ClH/c8-3-4-11-5-9-10-7(11)6-1-2-6;;/h5-6H,1-4,8H2;2*1H
• InChIKey: JWUZGVSPOVZINC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyclopropyl-4H-1,2,4-triazol-4-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(3-cyclopropyl-1,2,4-triazol-4-yl)ethanamine dihydrochloride
• Synonyms: 2-(3-cyclopropyl-4H-1,2,4-triazol-4-yl)ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD19382178
• PubChem SID: 164332307
• PubChem CID: 53613697

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.780287
• LogD (pH = 7.4): -2.9904366
• Log P: -0.7761226
• Molar Refractivity: 43.9154 cm^3
• Polarizability: 16.11702 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): -1.121

Product Information

• Purity: 95%