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

• ChemBase ID: 61877
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: c12c(n[nH]c2ccc(c1)C1OCCCO1)N
• Canonical SMILES: Nc1n[nH]c2c1cc(cc2)C1OCCCO1
• InChI: InChI=1S/C11H13N3O2/c12-10-8-6-7(2-3-9(8)13-14-10)11-15-4-1-5-16-11/h2-3,6,11H,1,4-5H2,(H3,12,13,14)
• InChIKey: UCRNCTRSYATOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20921613
• PubChem SID: 162027616
• PubChem CID: 66545216

CALCULATED PROPERTIES

• Acid pKa: 15.261724
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1037818
• LogD (pH = 7.4): 1.1049386
• Log P: 1.1049534
• Molar Refractivity: 61.3316 cm^3
• Polarizability: 23.778318 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209 °C; 207-209°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%