4-{[(tert-butoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 38579
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: C(CCC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCCC(=O)O
• InChI: InChI=1S/C9H17NO4/c1-9(2,3)14-8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)
• InChIKey: HIDJWBGOQFTDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]butanoic acid
• Synonyms: Boc-GABA; γ-(Boc-amino)butyric acid; 4-(tert-Butoxycarbonylamino)butyric acid; Boc-GABA-OH; Boc-4-Aminobutyric acid; 4-[(tert-butoxycarbonyl)amino]butanoic acid; 4-(Boc-amino)butyric acid; Boc-gamma-Abu-OH; N-α-t-BOC-γ-AMINOBUTYRIC ACID; N-tert-Butoxycarbonyl-gamma-aminobutyric acid; N-Boc-gamma-aminobutyric acid; γ-(Boc-氨基)丁酸; 4-(叔丁氧羰基氨基)丁酸; 4-(Boc-氨基)丁酸; N-Boc-γ-氨基丁酸

Database IDs

• CAS Number: 57294-38-9
• MDL Number: MFCD00037313
• Beilstein Number: 1869578
• PubChem SID: 24849268; 24870468; 161001886
• PubChem CID: 294894

CALCULATED PROPERTIES

• Acid pKa: 4.543351
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1307108
• LogD (pH = 7.4): -1.9033062
• Log P: 0.87029576
• Molar Refractivity: 50.3308 cm^3
• Polarizability: 19.816086 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C; 55-57 °C(lit.); 55-59 °C; 57-60°C
• Boiling Point: 78-82 °C/0.2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Hydrophobicity(logP): 1.292

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (T); 95%; 97%; 98%; 98+%
• Grade: purum
• Linear Formula: (CH3)3COCONH(CH2)3CO2H
• Empirical Formula (Hill Notation): C9H17NO4

DETAILS

Sigma Aldrich - 469572

Packaging
5, 25 g in glass bottle