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

• ChemBase ID: 142555
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: CC(C)(C)OC(=O)NCc1ccccc1C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccccc1C(=O)O
• InChI: InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-8-9-6-4-5-7-10(9)11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: FAZMFLNCRFKVDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(tert-butoxy)carbonyl]amino}methyl)benzoic acid
• IUPAC Traditional name: 2-{[(tert-butoxycarbonyl)amino]methyl}benzoic acid
• Synonyms: Boc-Oamb; 2-(Boc-aminomethyl)benzoic acid; 2-(Boc-氨基甲基)苯甲酸

Database IDs

• CAS Number: 669713-61-5
• MDL Number: MFCD10565780
• PubChem SID: 162236782
• PubChem CID: 4712650

CALCULATED PROPERTIES

• Acid pKa: 3.8009253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.54739255
• LogD (pH = 7.4): -1.013263
• Log P: 2.2486947
• Molar Refractivity: 66.6606 cm^3
• Polarizability: 25.634834 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-144 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.5% (HPLC); 98%
• Empirical Formula (Hill Notation): C13H17NO4

DETAILS

Sigma Aldrich - 711659

Packaging
500 mg in glass bottle