4-{[(tert-butoxy)carbonyl]amino}-3-methylbenzoic acid

• ChemBase ID: 38798
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c1(cc(ccc1NC(=O)OC(C)(C)C)C(=O)O)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1C)C(=O)O
• InChI: InChI=1S/C13H17NO4/c1-8-7-9(11(15)16)5-6-10(8)14-12(17)18-13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16)
• InChIKey: DATSAXPXARPPIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}-3-methylbenzoic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]-3-methylbenzoic acid
• Synonyms: Boc-4-amino-3-methylbenzoic acid; 4-{[(tert-butoxy)carbonyl]amino}-3-methylbenzoic acid

Database IDs

• CAS Number: 180976-94-7
• MDL Number: MFCD02682225
• PubChem SID: 161002105
• PubChem CID: 15432029

CALCULATED PROPERTIES

• Acid pKa: 4.1191363
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6597186
• LogD (pH = 7.4): -0.031601302
• Log P: 3.0552113
• Molar Refractivity: 68.6476 cm^3
• Polarizability: 25.551064 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.77

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%