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

• ChemBase ID: 241090
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c1(c([nH]nc1C)N)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1n[nH]c(c1c1ccc2c(c1)OCCO2)N
• InChI: InChI=1S/C12H13N3O2/c1-7-11(12(13)15-14-7)8-2-3-9-10(6-8)17-5-4-16-9/h2-3,6H,4-5H2,1H3,(H3,13,14,15)
• InChIKey: FRYOQOBIOINBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11105168
• PubChem SID: 164297000
• PubChem CID: 43157885

CALCULATED PROPERTIES

• Acid pKa: 14.870265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.80971766
• LogD (pH = 7.4): 0.82926786
• Log P: 0.8295229
• Molar Refractivity: 64.3842 cm^3
• Polarizability: 25.281347 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 1.576

Product Information

• Purity: 95%