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

• ChemBase ID: 91418
• Molecular Formular: C4H10Cl2N4
• Molecular Mass: 185.055
• Monoisotopic Mass: 184.0282517
• SMILES: n1(cncn1)CCN.Cl.Cl
• Canonical SMILES: NCCn1ncnc1.Cl.Cl
• InChI: InChI=1S/C4H8N4.2ClH/c5-1-2-8-4-6-3-7-8;;/h3-4H,1-2,5H2;2*1H
• InChIKey: DTPGFYKFVNFLLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-1-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(1,2,4-triazol-1-yl)ethanamine dihydrochloride
• Synonyms: 2-(1H-1,2,4-Triazol-1-yl)ethylamine dihydrochloride; 1-(2-Aminoethyl)-1H-1,2,4-triazole dihydrochloride; 2-(1H-1,2,4-triazol-1-yl)ethanamine dihydrochloride

Database IDs

• CAS Number: 51444-26-9
• MDL Number: MFCD08445540
• PubChem SID: 162078117
• PubChem CID: 20248317

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0826216
• LogD (pH = 7.4): -3.25455
• Log P: -1.0823976
• Molar Refractivity: 42.0853 cm^3
• Polarizability: 11.40102 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): -0.872

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Air Sensitive/Store under Argon

Product Information

• Purity: 95%