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

• ChemBase ID: 39255
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: c1(ccccc1CC(=O)O)CNC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)Cc1ccccc1CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-9-11-7-5-4-6-10(11)8-12(16)17/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: CGPQRFCFBISLKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]acetic acid
• IUPAC Traditional name: (2-{[(tert-butoxycarbonyl)amino]methyl}phenyl)acetic acid
• Synonyms: 2-(Boc-aminomethyl)phenylacetic acid; Boc-(2-aminomethylphenyl)acetic acid; 2-(BOC-AMINOMETHYL)PHENYLACETIC ACID; 2-(Boc-氨基甲基)苯乙酸

Database IDs

• CAS Number: 40851-66-9
• MDL Number: MFCD06656428
• Beilstein Number: 1080474
• PubChem SID: 161002562
• PubChem CID: 2755928

CALCULATED PROPERTIES

• Acid pKa: 3.8613122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.58585507
• LogD (pH = 7.4): -1.0042889
• Log P: 2.22886
• Molar Refractivity: 70.712 cm^3
• Polarizability: 27.4929 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0%; ≥99.0% (HPLC); 98%; 99.0-101.0% (NaOH 0.1 M, T)
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C14H19NO4

DETAILS

Sigma Aldrich - 670758

Packaging
100, 500 mg in poly bottle