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

• ChemBase ID: 118059
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: C(=O)(N(CC(=O)O)CC)OC(C)(C)C
• Canonical SMILES: CCN(C(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C9H17NO4/c1-5-10(6-7(11)12)8(13)14-9(2,3)4/h5-6H2,1-4H3,(H,11,12)
• InChIKey: SPBIXXXFDSLALC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl](ethyl)amino}acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)(ethyl)amino]acetic acid
• Synonyms: 2-{[(tert-butoxy)carbonyl](ethyl)amino}acetic acid; N-(tert-butoxycarbonyl)-N-ethylglycine; N-tert-Butoxycarbonyl-N-ethylglycine; N-Boc-N-ethylglycine; N-Boc-N-乙基氨基乙酸

Database IDs

• CAS Number: 149794-10-5
• MDL Number: MFCD00672508
• PubChem SID: 162098608
• PubChem CID: 12991451

CALCULATED PROPERTIES

• Acid pKa: 4.1137805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47549227
• LogD (pH = 7.4): -2.1651201
• Log P: 0.92510587
• Molar Refractivity: 50.5217 cm^3
• Polarizability: 19.816086 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C; 87-88°C
• Partition Coefficient: 1.082
• Hydrophobicity(logP): 2.055

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%