2-{[(tert-butoxy)carbonyl]amino}-5-methoxybenzoic acid

• ChemBase ID: 38782
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: c1(cc(ccc1NC(=O)OC(C)(C)C)OC)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H17NO5/c1-13(2,3)19-12(17)14-10-6-5-8(18-4)7-9(10)11(15)16/h5-7H,1-4H3,(H,14,17)(H,15,16)
• InChIKey: JBXGOBGRVPAQEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 262614-64-2
• MDL Number: MFCD02682214
• PubChem SID: 161002089
• PubChem CID: 2756769

CALCULATED PROPERTIES

• Acid pKa: 2.9536214
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.12053491
• LogD (pH = 7.4): -1.0957267
• Log P: 2.3841186
• Molar Refractivity: 70.0696 cm^3
• Polarizability: 26.343262 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%