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

• ChemBase ID: 38792
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c1c(ccc(c1NC(=O)OC(C)(C)C)C)C(=O)O
• Canonical SMILES: O=C(Nc1cc(ccc1C)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H17NO4/c1-8-5-6-9(11(15)16)7-10(8)14-12(17)18-13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16)
• InChIKey: ITZUJURBEZPZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 231958-04-6
• MDL Number: MFCD01861378
• PubChem SID: 161002099
• PubChem CID: 10634482

CALCULATED PROPERTIES

• Acid pKa: 4.1219316
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6623821
• LogD (pH = 7.4): -0.029813956
• Log P: 3.0552113
• Molar Refractivity: 68.6476 cm^3
• Polarizability: 25.551006 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.77

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%