N5-benzyloxycarbonyl-L-ornithine

HCID 102969

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Basic information

CAS: 3304-51-6
Standard SMILES: NC(CCCNC(=O)OCc1ccccc1)C(=O)O
InChIKey: VULSXQYFUHKBAN-UHFFFAOYSA-N
Molecular formula: C13H18N2O4
Average molar mass: 266.29 g/mol

Names & identifiers

Preferred name: N5-benzyloxycarbonyl-L-ornithine
IUPAC: 2-amino-5-(phenylmethoxycarbonylamino)pentanoic acid
English name: N'-Cbz-L-ornithine
Molecular formula: C13H18N2O4
Molecular weight: 266.29

Names & synonyms

EINECS 221-980-8N5-Benzyloxycarbonyl-L-ornithineRefChem:365183221-980-83304-51-62-Amino-5-(((benzyloxy)carbonyl)amino)pentanoic acid2-amino-5-{[(benzyloxy)carbonyl]amino}pentanoic acidNd-Z-D-ornithineNd-Z-L-ornithineN\'-Cbz-L-ornithine2-amino-5-(phenylmethoxycarbonylamino)pentanoic acidSCHEMBL2037306

Show more names

Z-ORN-OHH-ORN(Z)-OHOrn(Z)Orn(Cbz)N-ORN(Z)-OHl-orn(z)-ohN-D-CBZ-L-ORNH-L-ORN(Z)-OHL-Orn(Cbz)-OHH-ORN(CBZ)-OH

DTXSID40954659VULSXQYFUHKBAN-UHFFFAOYSA-NAKOS016344821LS-14228DB-048322CS-0344529EN300-717778G87245

Database identifiers

CAS: 3304-51-6
PubChem CID: 102969
DTXSID: DTXSID40954659
EC Number: 221-980-8

Properties

Computed structural properties

XLogP: -1.4
Topological polar surface area: 102 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 8
Heavy atoms: 19
Formal charge: 0
Complexity: 290

Physicochemical properties

Melting point: 248 · 248-252℃
Boiling point: 492.2 · 492.2±45.0 °C(Predicted)
Density: 1.234 · 1.234±0.06 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
solubility: Acidic Alcohol (Sparingly), Aqueous Acid (Slightly)
pka: 2.51 · 2.51±0.24(Predicted)
form: Solid
color: White
InChI: 1S/C13H18N2O4/c14-8-4-7-11(12(16)17)15-13(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKey: ZYGRWJVRLNJIMR-NSHDSACASA-N
SMILES: NCCC[C@H](NC(=O)OCc1ccccc1)C(O)=O
CAS DataBase Reference: 3304 · 3304-51-6(CAS DataBase Reference)
UNSPSC Code: 12352209 · 12352209
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
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 80% (4 of 5) of all reports.

Warning

H315 (20%): 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (20%)

Safety data

wgk: 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362