2-{[(tert-butoxy)carbonyl]amino}-3,5-dimethylbenzoic acid

• ChemBase ID: 38772
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: c1(cc(cc(c1NC(=O)OC(C)(C)C)C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)Nc1c(C)cc(cc1C(=O)O)C
• InChI: InChI=1S/C14H19NO4/c1-8-6-9(2)11(10(7-8)12(16)17)15-13(18)19-14(3,4)5/h6-7H,1-5H3,(H,15,18)(H,16,17)
• InChIKey: ITWQZQYNZFDETR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3,5-dimethylbenzoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3,5-dimethylbenzoic acid
• Synonyms: 2-{[(tert-butoxy)carbonyl]amino}-3,5-dimethylbenzoic acid; Boc-2-amino-3,5-dimethylbenzoic acid; 2-tert-Butoxycarbonylamino-3,5-dimethyl-benzoic acid

Database IDs

• CAS Number: 669713-57-9
• MDL Number: MFCD02682184
• PubChem SID: 161002079
• PubChem CID: 2757215

CALCULATED PROPERTIES

• Acid pKa: 3.206822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2977504
• LogD (pH = 7.4): 0.12439682
• Log P: 3.5686326
• Molar Refractivity: 73.6888 cm^3
• Polarizability: 27.310919 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%