CAS 31954-27-5 N-Boc-glycine methyl ester (HCID 637609)

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Basic information

CAS: 31954-27-5
Standard SMILES: COC(=O)CNC(=O)OC(C)(C)C
InChIKey: PHUZOEOLWIHIKH-UHFFFAOYSA-N
Molecular formula: C8H15NO4
Average molar mass: 189.21 g/mol
Monoisotopic mass: 189.10010796

Names & identifiers

Preferred name: N-Boc-glycine methyl ester
IUPAC: methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
English name: Boc-glycine methyl ester
Molecular formula: C8H15NO4
Molecular weight: 189.21

Names & synonyms

N-Boc-glycine Methyl EsterRefChem:829337888-463-231954-27-5Boc-Glycine methyl esterBoc-Gly-OMeN-(tert-Butoxycarbonyl)glycine methyl esterMFCD00038267methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetateMethyl 2-((tert-butoxycarbonyl)amino)acetateglycine, N-[(1,1-dimethylethoxy)carbonyl]-, methyl estertert-Butoxycarbonylamino-acetic acid methyl ester

Show more names

Boc-Methyl glycinateMethyl BOC-glycinateREF DUPL: Boc-Gly-OMeN-BOC-Glycine methyleesterBOC-SARCOSINE METHYL ESTERBOC-GLYCINE METHYLESTER LIQUIDBoc-glycine methyl ester, 98%+

methyl N-(tert-butoxycarbonyl)glycinateN-[(1,1-Dimethylethoxy)carbonyl]glycine Methyl Estermethyl 2-(tert-butoxycarbonylamino)acetatemethyl 2-{[(tert-butoxy)carbonyl]amino}acetateMethyl (tert-butoxycarbonyl)glycinateN-(t-butoxycarbonyl)glycine methyl esterN-tert.-butoxycarbonyl glycine methyl esterMethyl [(tert-butoxycarbonyl)amino]acetate

Database identifiers

CAS: 31954-27-5
PubChem CID: 637609
DTXSID: DTXSID90348468
EC Number: 888-463-2
Nikkaji: J267.268E

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 64.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 13
Formal charge: 0
Complexity: 195

Experimental & physicochemical properties

Kovats Retention Index1274.9

Physicochemical properties

Boiling point: 190 °C · 190 °C(lit.)
Density: 1.28 g/mL · 1.28 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.437(lit.)
Flash point: 109 °C · 109 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform, Ethyl Acetate
form: Oil
pka: 11.06 · 11.06±0.46(Predicted)
color: Colourless
Major Application: peptide synthesis
InChI: InChI=1S/C8H15NO4/c1-8(2,3)13-7(11)9-5-6(10)12-4/h5H2,1-4H3,(H,9,11)
InChIKey: PHUZOEOLWIHIKH-UHFFFAOYSA-N
SMILES: C(OC)(=O)CNC(OC(C)(C)C)=O

Safety & regulation

GHS classification

GHS ClassificationNot Classified；Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesNot Classified

Safety data

wgk: 3
hs_code: 29241990
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H302+H312+H332-H315-H319
Precautionary statements: P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312

Chemistry & industry

Applications · 2 items

UsesIt is used as a pharmaceutical, chemical, paint and dye intermediate.

UsesBoc-glycine methyl ester is a amino acid glycine (G615990) derivative, used widely in various synthetic preparations of pharmaceutical goods and antioxidants. N-[(1,1-Dime thylethoxy)carbonyl]glycine Methyl Ester can be used in the preparation of Pregabalin (P704800), a GABA analogue used as an anticonvulsant.