3-amino-4-(morpholin-4-yl)benzoic acid

• ChemBase ID: 124342
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1(N2CCOCC2)c(cc(C(=O)O)cc1)N
• Canonical SMILES: Nc1cc(ccc1N1CCOCC1)C(=O)O
• InChI: InChI=1S/C11H14N2O3/c12-9-7-8(11(14)15)1-2-10(9)13-3-5-16-6-4-13/h1-2,7H,3-6,12H2,(H,14,15)
• InChIKey: YXQFQHYAVDIHNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(morpholin-4-yl)benzoic acid
• IUPAC Traditional name: 3-amino-4-(morpholin-4-yl)benzoic acid
• Synonyms: 3-amino-4-morpholin-4-ylbenzoic acid; 3-amino-4-morpholinobenzoic acid

Database IDs

• CAS Number: 26586-19-6
• MDL Number: MFCD01240399
• PubChem SID: 162218695
• PubChem CID: 684832

CALCULATED PROPERTIES

• Acid pKa: 5.391716
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.327784
• LogD (pH = 7.4): -1.3127425
• Log P: 0.6914462
• Molar Refractivity: 61.5177 cm^3
• Polarizability: 22.304441 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true