CAS 57294-38-9 4-(((Tert-butoxy)carbonyl)amino)butanoic acid (HCID 294894)

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Basic information

CAS: 57294-38-9
Standard SMILES: CC(C)(C)OC(=O)NCCCC(=O)O
InChIKey: HIDJWBGOQFTDLU-UHFFFAOYSA-N
Molecular formula: C9H17NO4
Average molar mass: 203.24 g/mol
Monoisotopic mass: 203.11575802

Names & identifiers

Preferred name: 4-(((Tert-butoxy)carbonyl)amino)butanoic acid
IUPAC: 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
English name: Boc-gamma-Abu-OH
Molecular formula: C9H17NO4
Molecular weight: 203.24

Names & synonyms

4-{[(tert-butoxy)carbonyl]amino}butanoic acid4-(((Tert-butoxy)carbonyl)amino)butanoic acid4-[[(tert-butoxy)carbonyl]amino]butanoic acidRefChem:508731628-652-757294-38-9Boc-GABA-OHboc-gamma-abu-ohn-boc-gamma-aminobutyric acid4-[(tert-Butoxycarbonyl)amino]butanoic acid4-(Boc-amino)butyric acid4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

Show more names

BOC-GABAFMoc-Arg(No2)BOC-4-ABU-OHN-Boc-γ-aMinobutyric acid4-(Boc-amino)butyric acid, Boc-GABAN-Boc-gBoc-γ-OHBoc-4-Abu

4-((tert-butoxycarbonyl)amino)butanoic acid4-(tert-butoxycarbonylamino)butanoic acidMFCD000373134-(tert-Butyloxycarbonylamino)butanoic acid4-tert-Butoxycarbonylaminobutyric acidN-Boc-4-aminobutyric acid4-(tert-Butoxycarbonylamino)butyric acidbutanoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-

Database identifiers

CAS: 57294-38-9

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 14
Formal charge: 0
Complexity: 207

Physicochemical properties

Melting point: 55 · 55-59 °C
Boiling point: 78 · 78-82 °C0.2 mm Hg(lit.)
Density: 1.1886 · 1.1886 (rough estimate)
refractive index: 1.4315 · 1.4315 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: Powder
pka: 4.7 · 4.70±0.10(Predicted)
color: White to off-white
BRN: 1869578 · 1869578
Major Application: peptide synthesis
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
SMILES: C(O)(=O)CCCNC(OC(C)(C)C)=O
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Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 86.4% (38 of 44) of all reports.

Warning

H315 (13.6%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.