3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 272755
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1c(n[nH]c1N)c1cc2c(OCCO2)cc1
• Canonical SMILES: Nc1[nH]nc(n1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H10N4O2/c11-10-12-9(13-14-10)6-1-2-7-8(5-6)16-4-3-15-7/h1-2,5H,3-4H2,(H3,11,12,13,14)
• InChIKey: FYDPWALPOADVMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-1,2,4-triazol-3-amine
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-amine

Database IDs

• MDL Number: MFCD10688795
• PubChem SID: 164328665
• PubChem CID: 33786624

CALCULATED PROPERTIES

• Acid pKa: 11.508122
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3248835
• LogD (pH = 7.4): 1.3341671
• Log P: 1.3343202
• Molar Refractivity: 69.4617 cm^3
• Polarizability: 21.99028 Å^3
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 1.57

Product Information

• Purity: 95%