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

• ChemBase ID: 15009
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: C(=O)(Cc1cc(ccc1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)Cc1cccc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-10-6-4-5-9(7-10)8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: RGLDALVJLSFYMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(tert-butoxy)carbonyl]amino}phenyl)acetic acid
• IUPAC Traditional name: {3-[(tert-butoxycarbonyl)amino]phenyl}acetic acid
• Synonyms: 3-tert-Butoxy carbonylaminophenyl acetic acid; 2-(3-{[(tert-butoxy)carbonyl]amino}phenyl)acetic acid; tert-Butyl [3-(carboxymethyl)phenyl]carbamate; 3-(Carboxymethyl)aniline, N-BOC protected; 3-[(tert-Butoxycarbonyl)amino]phenylacetic acid

Database IDs

• CAS Number: 123036-51-1
• MDL Number: MFCD02682313
• PubChem SID: 160978316
• PubChem CID: 2760959

CALCULATED PROPERTIES

• Acid pKa: 3.6586404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6831983
• LogD (pH = 7.4): -0.7997116
• Log P: 2.5219553
• Molar Refractivity: 67.6578 cm^3
• Polarizability: 25.649363 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C; 97 - 99°C
• Hydrophobicity(logP): 2.12

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%