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

• ChemBase ID: 39262
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: c1ccc2c(c1)cc(c(c2)C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cc2ccccc2cc1C(=O)O
• InChI: InChI=1S/C16H17NO4/c1-16(2,3)21-15(20)17-13-9-11-7-5-4-6-10(11)8-12(13)14(18)19/h4-9H,1-3H3,(H,17,20)(H,18,19)
• InChIKey: PPCLHPCNVVTJAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}naphthalene-2-carboxylic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]naphthalene-2-carboxylic acid
• Synonyms: Boc-3-amino-2-naphthoic acid; 3-{[(tert-butoxy)carbonyl]amino}naphthalene-2-carboxylic acid

Database IDs

• MDL Number: MFCD02682309
• PubChem SID: 161002569
• PubChem CID: 17040108

CALCULATED PROPERTIES

• Acid pKa: 3.1154103
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1749358
• LogD (pH = 7.4): 0.07208753
• Log P: 3.5312667
• Molar Refractivity: 80.0566 cm^3
• Polarizability: 31.249117 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 4.635

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%