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Benzyloxycarbonyl-L-proline

HCID 101987
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Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
1148-11-4
Standard SMILES
O=C(O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey
JXGVXCZADZNAMJ-NSHDSACASA-N
Molecular formula
C13H15NO4
Average molar mass
249.26 g/mol
Monoisotopic mass
249.10010796

Overview

an inhibitor of prolidase

Names & identifiers

Preferred name
Benzyloxycarbonyl-L-proline
IUPAC
(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
English name
N-Benzyloxycarbonyl-L-proline
Molecular formula
C13H15NO4
Molecular weight
249.26

Names & synonyms

1148-11-4CarbobenzoxyprolineCarbobenzoxy-S-prolineBenzyloxycarbonyl-L-prolineCbz-Procbz-prolineH2BS8M5FPP1,2-Pyrrolidinedicarboxylic acid, 1-(phenylmethyl) ester, (S)-DTXSID40150856RefChem:829273DTXCID3073347Z-Pro-OH
Show more names
CBZ-PRO-OHZ-ProCBZ-L-PROLINECBZ-L-ProZ-L-PRO-OHZ-PROLINECBZ-L-Pro-OH
N-Benzyloxycarbonyl-L-prolineZ-L-ProlineN-CBZ-L-PROLINEN-Carbobenzoxy-L-proline114-11-4BenzyloxycarbonylprolineCarbobenzyloxy-L-prolineMFCD00003170

Database identifiers

CAS
1148-11-4
PubChem CID
101987
DTXSID
DTXSID40150856
ChEMBL
CHEMBL3276375
UNII
H2BS8M5FPP
EC Number
214-557-4
Nikkaji
J25.953E

Properties

Computed structural propertiesFilling in

XLogP
1.7
Topological polar surface area
66.8 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
4
Heavy atoms
18
Formal charge
0
Complexity
312

Physicochemical properties

Melting point
75 · 75-77 °C
alpha
-60 · -60 º (c=2,AcOH)
Boiling point
392.36 °C · 392.36°C (rough estimate)
Density
1.1952 · 1.1952 (rough estimate)
refractive index
-40 ° · -40 ° (C=2, EtOH)
storage temp.
Sealed in dry,Room Temperature
solubility
Solubility in methanol, almost transparency.
form
Crystalline Powder or Crystals
pka
3.99 · 3.99±0.20(Predicted)
color
White to off-white
optical activity
20 · [α]20/D 42°, c = 2 in ethanol
BRN
88579 · 88579
Major Application
peptide synthesis
InChI
InChI=1S/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16)/t11-/m0/s1
InChIKey

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 37.5% (3 of 8) of reports.

Danger

H315 (37.5%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (37.5%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
rtecs
UY0745000
hs_code
29339900
risk_code
62-36/37/38-20/21/22
Signal word
Danger
Symbol(GHS)
GHS05
hazard_code
Xn
safety_code
22-24/25-36-26
hazard_class
IRRITANT
Storage Class
11 - Combustible Solids
Hazard statements
H318
Precautionary statements
P271-P261-P280

Chemistry & industry

Applications · 1 item

UsesN-(Benzyloxycarbonyl)-L-proline is a potent in vitro and in vivo inhibitor of prolidase; a specific peptidase that cleaves dipeptides with a C-terminal prolyl and hydroxylprolyl residue. It is also used in the synthesis of N-(L-Prolyl)-β-alanine which is a derivative of the naturally occurring beta amino acid β-Alanine.

Preparation methods · 1 item

PreparationCaution! All procedures must be carried out in an efficient fume cupboard, wearing latex gloves and chemical-proof safety goggles. ι-Proline (10.0 g, 8.7 mmol) was dissolved in 2 m sodium hydroxide solution (40 mL), and the solution was cooled to ice-water temperature. Z-Cl (20.5 g, 12 mmol) was added portionwise, with vigorous stirring or occasional shaking, over a period of 30 min at 0–5 °C to the solution of l-proline. The ice bath was then removed and stirring or occasional shaking was continued for 30 min while the reaction mixture warmed to room temperature. The mixture was then acidified to Congo red by the gradual addition of concentrated hydrochloric acid, and the oil was extracted into ethyl acetate. The extract was dried over magnesium sulfate, the mixture was filtered, and the filtrate was concentrated in vacuo. The residue was extracted/triturated with warm tetrachloromethane. The washings were decanted and the residue was further purified by recrystallization from ethyl acetate/petroleum ether.

Upstream & downstream products

Downstream products

Z-PRO-NH22-(1-Adamantyl)propan-2-olH-DL-PRO-NH2Z-PRO-ONPH-PRO-TYR-OHBENZYL 2-CARBAMOYLPYRROLIDINE-1-CARBOXYLATE

Related reactions

145 records
New reaction record
HRID 1046 reaction equation
HRID 1046As reactantuspto-grants-1998_03
HRID 21760 reaction equation
HRID 21760As reactantuspto-grants-1995_06
HRID 21765 reaction equation
HRID 21765As productuspto-grants-1995_06
HRID 21766 reaction equation
HRID 21766As reactantuspto-grants-1995_06
HRID 21767 reaction equation
HRID 21767As reactantuspto-grants-1995_06
HRID 44452 reaction equation
HRID 44452As reactantuspto-grants-2013_09
HRID 64776 reaction equation
HRID 64776As reactantuspto-grants-1986_09
HRID 64820 reaction equation
HRID 64820As reactantuspto-grants-1986_09
Page 1 of 19

Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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JXGVXCZADZNAMJ-NSHDSACASA-N
SMILES
N1(C(OCC2=CC=CC=C2)=O)CCC[C@H]1C(O)=O
CAS DataBase Reference
1148 · 1148-11-4(CAS DataBase Reference)
EWG's Food Scores
1 · 1
FDA UNII
2 BS8M5FPP · H2BS8M5FPP
UNSPSC Code
12352209 · 12352209
NACRES
22 · NA.22
Symbol(GHS)
5 · GHS05
Signal word
Danger
Hazard statements
318 · H318
Precautionary statements
271 · P271-P261-P280
PPE
95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes
Xn
Risk Statements
62 · 62-36/37/38-20/21/22
Safety Statements
22 · 22-24/25-36-26
WGK Germany
3 · 3
RTECS
745000 · UY0745000
HazardClass
IRRITANT
HS Code
29339900 · 29339900
Storage Class
11 · 11 - Combustible Solids
Z-PRO-BETANA
1-[(Phenylmethoxy)carbonyl]-L-prolyl-β-alanine Methyl Ester
BENZYL (S)-(-)-2-(1-PYRROLIDINYLCARBONYL)-1-PYRROLIDINECARBOXYLATE