4-({[(tert-butoxy)carbonyl](methyl)amino}methyl)benzoic acid

• ChemBase ID: 289528
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: CN(Cc1ccc(cc1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: CN(C(=O)OC(C)(C)C)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15(4)9-10-5-7-11(8-6-10)12(16)17/h5-8H,9H2,1-4H3,(H,16,17)
• InChIKey: DSFUNNWVQIDCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(tert-butoxy)carbonyl](methyl)amino}methyl)benzoic acid
• IUPAC Traditional name: 4-{[(tert-butoxycarbonyl)(methyl)amino]methyl}benzoic acid
• Synonyms: 4-(((tert-Butoxycarbonyl)(methyl)amino)methyl)benzoic acid

Database IDs

• CAS Number: 210963-04-5
• MDL Number: MFCD17170958
• PubChem SID: 180675059
• PubChem CID: 22450242

CALCULATED PROPERTIES

• Acid pKa: 4.0651913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0253685
• LogD (pH = 7.4): -0.6481224
• Log P: 2.4723706
• Molar Refractivity: 71.5573 cm^3
• Polarizability: 27.467443 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%