3-amino-4-{[3-(morpholin-4-yl)propyl]amino}benzoic acid

• ChemBase ID: 271630
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: C(=O)(c1cc(c(cc1)NCCCN1CCOCC1)N)O
• Canonical SMILES: Nc1cc(ccc1NCCCN1CCOCC1)C(=O)O
• InChI: InChI=1S/C14H21N3O3/c15-12-10-11(14(18)19)2-3-13(12)16-4-1-5-17-6-8-20-9-7-17/h2-3,10,16H,1,4-9,15H2,(H,18,19)
• InChIKey: VRHZWWOENWNDPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-{[3-(morpholin-4-yl)propyl]amino}benzoic acid
• IUPAC Traditional name: 3-amino-4-{[3-(morpholin-4-yl)propyl]amino}benzoic acid
• Synonyms: 3-amino-4-{[3-(morpholin-4-yl)propyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD03021441
• PubChem SID: 164327540
• PubChem CID: 4117490

CALCULATED PROPERTIES

• Acid pKa: 5.3412495
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9487685
• LogD (pH = 7.4): -2.0507605
• Log P: -1.8221723
• Molar Refractivity: 80.1674 cm^3
• Polarizability: 29.334139 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): -1.185

Product Information

• Purity: 95%