2-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)acetamide hydrochloride

• ChemBase ID: 124291
• Molecular Formular: C10H13ClN2O3
• Molecular Mass: 244.67482
• Monoisotopic Mass: 244.06146997
• SMILES: c12c(OCO1)ccc(c2)CNC(=O)CN.Cl
• Canonical SMILES: NCC(=O)NCc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C10H12N2O3.ClH/c11-4-10(13)12-5-7-1-2-8-9(3-7)15-6-14-8;/h1-3H,4-6,11H2,(H,12,13);1H
• InChIKey: GJWHYLMRHVHKAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)acetamide hydrochloride
• Synonyms: 2-amino-N-(benzo[d][1,3]dioxol-5-ylmethyl)acetamide hydrochloride

Database IDs

• PubChem SID: 162218644
• PubChem CID: 51051973

CALCULATED PROPERTIES

• Acid pKa: 14.693066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8758278
• LogD (pH = 7.4): -1.1926233
• Log P: -0.3830355
• Molar Refractivity: 53.1018 cm^3
• Polarizability: 21.076334 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl