5-amino-2-[(oxolan-2-ylmethyl)amino]benzoic acid

• ChemBase ID: 312000
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: c1(C(=O)O)c(NCC2OCCC2)ccc(c1)N
• Canonical SMILES: Nc1ccc(c(c1)C(=O)O)NCC1CCCO1
• InChI: InChI=1S/C12H16N2O3/c13-8-3-4-11(10(6-8)12(15)16)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7,13H2,(H,15,16)
• InChIKey: WDIRKHDCKISVHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-[(oxolan-2-ylmethyl)amino]benzoic acid
• IUPAC Traditional name: 5-amino-2-[(oxolan-2-ylmethyl)amino]benzoic acid
• Synonyms: 5-amino-2-[(tetrahydro-2-furanylmethyl)amino]benzoic acid

Database IDs

• CAS Number: 896717-80-9
• MDL Number: MFCD07657462

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.2719983
• LogD (pH = 7.4): -0.62790906
• Log P: 0.27580184
• Molar Refractivity: 66.4631 cm^3
• Polarizability: 24.137093 Å^3
• Polar Surface Area: 84.58 Å^2