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

• ChemBase ID: 38797
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: c1(cc(ccc1NC(=O)OC(C)(C)C)C(=O)O)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C13H17NO5/c1-13(2,3)19-12(17)14-9-6-5-8(11(15)16)7-10(9)18-4/h5-7H,1-4H3,(H,14,17)(H,15,16)
• InChIKey: KVXONAJLCIBQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 180976-98-1
• MDL Number: MFCD02682217
• PubChem SID: 161002104
• PubChem CID: 15432033

CALCULATED PROPERTIES

• Acid pKa: 3.9097033
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7877746
• LogD (pH = 7.4): -0.8244366
• Log P: 2.3841186
• Molar Refractivity: 70.0696 cm^3
• Polarizability: 26.343224 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