2-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}ethan-1-amine

• ChemBase ID: 252988
• Molecular Formular: C7H12N4
• Molecular Mass: 152.19698
• Monoisotopic Mass: 152.1061964
• SMILES: n12c(nnc1CCC2)CCN
• Canonical SMILES: NCCc1nnc2n1CCC2
• InChI: InChI=1S/C7H12N4/c8-4-3-7-10-9-6-2-1-5-11(6)7/h1-5,8H2
• InChIKey: GESFEOZCDXMGFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}ethan-1-amine
• IUPAC Traditional name: 2-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}ethanamine
• Synonyms: 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine

Database IDs

• CAS Number: 923131-85-5
• MDL Number: MFCD08444079
• PubChem SID: 164308898
• PubChem CID: 16227554

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0934997
• LogD (pH = 7.4): -3.2280962
• Log P: -1.0959845
• Molar Refractivity: 43.9615 cm^3
• Polarizability: 16.040716 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19 - 21°C
• Hydrophobicity(logP): -1.886

Product Information

• Purity: 95%; 95+%