bis(2H-1,3-benzodioxol-5-ylmethyl)amine; oxalic acid

• ChemBase ID: 14239
• Molecular Formular: C18H17NO8
• Molecular Mass: 375.32948
• Monoisotopic Mass: 375.09541651
• SMILES: c12c(ccc(c1)CNCc1cc3c(cc1)OCO3)OCO2.O=C(C(=O)O)O
• Canonical SMILES: N(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.OC(=O)C(=O)O
• InChI: InChI=1S/C16H15NO4.C2H2O4/c1-3-13-15(20-9-18-13)5-11(1)7-17-8-12-2-4-14-16(6-12)21-10-19-14;3-1(4)2(5)6/h1-6,17H,7-10H2;(H,3,4)(H,5,6)
• InChIKey: HPEDGYLPVHYLIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2H-1,3-benzodioxol-5-ylmethyl)amine; oxalic acid
• IUPAC Traditional name: bis(2H-1,3-benzodioxol-5-ylmethyl)amine; oxalic acid
• Synonyms: Bis-benzo[1,3]dioxol-5-ylmethyl-amine oxalate

Database IDs

• MDL Number: MFCD06799965
• PubChem SID: 160977546
• PubChem CID: 45074872

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36020982
• LogD (pH = 7.4): 1.2827744
• Log P: 2.5025346
• Molar Refractivity: 75.4524 cm^3
• Polarizability: 30.056877 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false