N-Boc-D-serine methyl ester

HCID 377723

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 95715-85-8
Standard SMILES: COC(=O)[C@@H](CO)NC(=O)OC(C)(C)C
InChIKey: SANNKFASHWONFD-ZCFIWIBFSA-N
Molecular formula: C9H17NO5
Average molar mass: 219.23 g/mol
Monoisotopic mass: 219.11067264

Names & identifiers

Preferred name: N-Boc-D-serine methyl ester
IUPAC: methyl (2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
English name: Boc-D-Ser-OMe
Molecular formula: C9H17NO5
Molecular weight: 219.24

Names & synonyms

N-BOC-D-Serine methyl esterRefChem:829332810-610-695715-85-8BOC-D-SER-OMEBOC-D-Serine methyl esterN-(tert-Butoxycarbonyl)-D-serine methyl ester(R)-methyl 2-(tert-butoxycarbonylamino)-3-hydroxypropanoateMFCD00270516(R)-Methyl 2-((tert-butoxycarbonyl)amino)-3-hydroxypropanoatemethyl (2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoateMETHYL N-BOC-D-SERINATE

Show more names

)-D-serine methyLBoc-D-Ser-OMe(Oil)N-BOC-D-ser-methylesterN-D-serine methyl esterN-BOC-D-serine methylesterN-FmocD-serine methylester

D-Serine, N-[(1,1-dimethylethoxy)carbonyl]-, methyl estermethyl (2R)-2-(tert-butoxycarbonylamino)-3-hydroxy-propanoateMethyl (tert-butoxycarbonyl)-D-serinateAC-24070PD196118methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxypropanoateN-tert-Butoxycarbonyl-D-Serine Methyl EsterB4859

Database identifiers

CAS: 95715-85-8
PubChem CID: 377723
DTXSID: DTXSID00327481
UNII: BB6YGX76JZ
EC Number: 810-610-6
Nikkaji: J1.410.241H

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 84.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 15
Formal charge: 0
Complexity: 233

Physicochemical properties

Boiling point: 215 °C · 215 °C(lit.)
Density: 1.08 g/mL · 1.08 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.453(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform, Methanol
form: Liquid
pka: 10.7 · 10.70±0.46(Predicted)
color: Colorless to yellow
optical activity: 25 · [α]25/D +18.8°, c = 5 in methanol
Major Application: peptide synthesis
InChI: InChI=1S/C9H17NO5/c1-9(2,3)15-8(13)10-6(5-11)7(12)14-4/h6,11H,5H2,1-4H3,(H,10,13)/t6-/m1/s1
InChIKey: SANNKFASHWONFD-ZCFIWIBFSA-N
SMILES: C(OC)(=O)[C@@H](CO)NC(OC(C)(C)C)=O
CAS DataBase Reference: 95715 · 95715-85-8(CAS DataBase Reference)
UNSPSC Code: 12352209 · 12352209
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
HS Code: 29241990 · 29241990
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

Safety data

wgk: 3
hs_code: 29241990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362