3-amino-3-(2H-1,3-benzodioxol-5-yl)propan-1-ol

• ChemBase ID: 813370
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(CC(c1cc2c(OCO2)cc1)N)O
• Canonical SMILES: OCCC(c1ccc2c(c1)OCO2)N
• InChI: InChI=1S/C10H13NO3/c11-8(3-4-12)7-1-2-9-10(5-7)14-6-13-9/h1-2,5,8,12H,3-4,6,11H2
• InChIKey: LRXZDIRVMLNWST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2H-1,3-benzodioxol-5-yl)propan-1-ol
• IUPAC Traditional name: 3-amino-3-(2H-1,3-benzodioxol-5-yl)propan-1-ol
• Synonyms: 3-AMINO-3-BENZO[1,3]DIOXOL-5-YL-PROPAN-1-OL

CALCULATED PROPERTIES

• Acid pKa: 15.912955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8117642
• LogD (pH = 7.4): -1.7166163
• Log P: 0.15187252
• Molar Refractivity: 51.1262 cm^3
• Polarizability: 20.46779 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%