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

• ChemBase ID: 38774
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c1(cccc(c1NC(=O)OC(C)(C)C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)Nc1c(C)cccc1C(=O)O
• InChI: InChI=1S/C13H17NO4/c1-8-6-5-7-9(11(15)16)10(8)14-12(17)18-13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16)
• InChIKey: DJOFSJDUMIIGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-methylbenzoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-methylbenzoic acid
• Synonyms: Boc-2-amino-3-methylbenzoic acid; 2-tert-ButoxycarbonylaMino-3-Methylbenzoic acid

Database IDs

• CAS Number: 669713-59-1
• MDL Number: MFCD02682219
• PubChem SID: 161002081
• PubChem CID: 2757224

CALCULATED PROPERTIES

• Acid pKa: 3.2086003
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.78600085
• LogD (pH = 7.4): -0.38870746
• Log P: 3.0552113
• Molar Refractivity: 68.6476 cm^3
• Polarizability: 25.553158 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: 98%