2-{[(tert-butoxy)carbonyl]amino}-4,5-dimethoxybenzoic acid

• ChemBase ID: 38775
• Molecular Formular: C14H19NO6
• Molecular Mass: 297.30376
• Monoisotopic Mass: 297.12123733
• SMILES: c1(cc(c(cc1NC(=O)OC(C)(C)C)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO6/c1-14(2,3)21-13(18)15-9-7-11(20-5)10(19-4)6-8(9)12(16)17/h6-7H,1-5H3,(H,15,18)(H,16,17)
• InChIKey: ZXNOFBMUVBIGOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-4,5-dimethoxybenzoic acid
• Synonyms: 2-{[(tert-butoxy)carbonyl]amino}-4,5-dimethoxybenzoic acid; Boc-2-amino-4,5-dimethoxybenzoic acid

Database IDs

• CAS Number: 122744-78-9
• MDL Number: MFCD02682186
• PubChem SID: 161002082
• PubChem CID: 2757214

CALCULATED PROPERTIES

• Acid pKa: 3.2702544
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.0154021
• LogD (pH = 7.4): -1.2057865
• Log P: 2.2264473
• Molar Refractivity: 76.5328 cm^3
• Polarizability: 28.896372 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%