5-(1,3-dioxan-2-yl)-1-methyl-1H-indazol-3-amine

• ChemBase ID: 66041
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: c12c(nn(c1ccc(c2)C1OCCCO1)C)N
• Canonical SMILES: Nc1nn(c2c1cc(cc2)C1OCCCO1)C
• InChI: InChI=1S/C12H15N3O2/c1-15-10-4-3-8(7-9(10)11(13)14-15)12-16-5-2-6-17-12/h3-4,7,12H,2,5-6H2,1H3,(H2,13,14)
• InChIKey: OGABMVRFQUBMIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-dioxan-2-yl)-1-methyl-1H-indazol-3-amine
• IUPAC Traditional name: 5-(1,3-dioxan-2-yl)-1-methylindazol-3-amine
• Synonyms: 5-(1,3-Dioxan-2-yl)-1-methyl-1H-indazol-3-amine

Database IDs

• MDL Number: MFCD22126123
• PubChem SID: 162031780
• PubChem CID: 66545112

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2278103
• LogD (pH = 7.4): 1.2286191
• Log P: 1.2286295
• Molar Refractivity: 76.5476 cm^3
• Polarizability: 25.539272 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193 °C; 191-193°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%