3-amino-4-[(oxolan-2-ylmethyl)amino]benzoic acid

• ChemBase ID: 312001
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C(=O)(c1cc(c(NCC2OCCC2)cc1)N)O
• Canonical SMILES: Nc1cc(ccc1NCC1CCCO1)C(=O)O
• InChI: InChI=1S/C12H16N2O3/c13-10-6-8(12(15)16)3-4-11(10)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7,13H2,(H,15,16)
• InChIKey: NOQZJPNPEJXAFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-[(oxolan-2-ylmethyl)amino]benzoic acid
• IUPAC Traditional name: 3-amino-4-[(oxolan-2-ylmethyl)amino]benzoic acid
• Synonyms: 3-amino-4-[(tetrahydro-2-furanylmethyl)amino]benzoic acid

Database IDs

• CAS Number: 693812-83-8
• MDL Number: MFCD04210498

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.33523113
• LogD (pH = 7.4): -1.2928547
• Log P: 0.6932699
• Molar Refractivity: 66.4631 cm^3
• Polarizability: 24.136698 Å^3
• Polar Surface Area: 84.58 Å^2