N-Carbobenzyloxy-L-aspartic acid structure

3D Mol Similar

N-Carbobenzyloxy-L-aspartic acid

Iupac Name：(2S)-2-(phenylmethoxycarbonylamino)butanedioic acid

CAS No.: 1152-61-0

Molecular Weight：267.237

Modify Date.: 2023-03-06 10:55

Introduction: Used in biochemical reagents and peptide synthesis. View more+

Request For Quotation

1. Names and Identifiers

1.1 Name: N-Carbobenzyloxy-L-aspartic acid
1.2 Synonyms: (2S)-2-(Phenylmethoxycarbonylamino)butanedioic acid (2S)-2-[[(Benzyloxy)carbonyl]amino]butanedioic acid (2S)-2-{[(Benzyloxy)carbonyl]amino}succinate Aspartic acid, N-carboxy-, N-benzyl ester Aspartic acid, N-carboxy-, N-benzyl ester, L- Benzyloxycarbonyl-L-aspartic acid Carbobenzoxy-L-aspartic acid CBZ-ASP-OH CBZ-L-ASP L-ASPARTIC ACID, N-[(PHENYLMETHOXY)CARBONYL]- L-Aspartic acid, N-[(phenylmethoxy)carbonyl]-, ion(2-) N-(Benzyloxycarbonyl)-L-aspartic acid n-[(phenylmethoxy)carbonyl]-l-aspartic acid N-Benzyloxylcarbonyl-L-aspartic acid N-Carbobenzoxy-L-aspartic Acid N-Cbz-L-aspartic Acid NSC 88479 NSC 9972 Z-ASP Z-ASPARTIC ACID Z-Asp-OH Z-L-ASPARTIC ACID Z-L-ASP-OH

1.3 CAS No.: 1152-61-0

1.4 CID: 2723942

1.5 EINECS(EC#): 214-568-4

1.6 Molecular Formula: C12H13NO6 (isomer)

1.7 Inchi: InChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1

1.8 InChkey: XYXYXSKSTZAEJW-VIFPVBQESA-N

1.9 Canonical Smiles: C1=CC=C(C=C1)COC(=O)NC(CC(=O)O)C(=O)O

1.10 Isomers Smiles: C1=CC=C(C=C1)COC(=O)N[C@@H](CC(=O)O)C(=O)O

2. Properties

2.1 Density: 1.404 g/cm³

2.1 Melting point: 117-119℃

2.1 Boiling point: 472.8 °C at 760 mmHg

2.1 Refractive index: 9.5 ° (C=7, AcOH)

2.1 Flash Point: 239.7 °C

2.1 Precise Quality: 267.07400

2.1 PSA: 112.93000

2.1 logP: 1.23160

2.1 Appearance: Almost white powder with lumps

2.2 Storage: Keep Cold.

2.3 Chemical Properties: white fine crystalline powder N-Carbobenzyloxy-L-aspartic acidSupplier

2.4 Color/Form: White

2.5 pKa: 3.75±0.23(Predicted)

2.6 Water Solubility: Very soluble

2.7 Stability: Stable under normal temperatures and pressures.

2.8 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 25 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (96%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501

4. Safety and Handling

4.1 Symbol: GHS07;

4.1 Hazard Codes: Xi

4.1 Signal Word: Warning

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S37/39

4.1 Hazard Declaration: H315; H319; H335

4.1 WGK Germany: 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : in DMSO-d6

13C NMR : Predict

1H NMR : 400 MHz in DMSO-d6

1H NMR : Predict

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

Raman : 4880 A,200 M,powder

Mass

7. Synthesis Route

1152-61-0Total: 11 Synthesis Route

100-51-6 836 Suppliers

1152-61-0 203 Suppliers

Literatures:
Chemische Berichte, , vol. 65, p. 1192,1198
Yield: null

501-53-1 152 Suppliers

1152-61-0 203 Suppliers

Literatures:
Bulletin of the Chemical Society of Japan, , vol. 62, # 10 p. 3103 - 3108
Yield: null

5545-52-8 108 Suppliers

1152-61-0 203 Suppliers

Literatures:
Mehta, Anita; Jaouhari, Rabih; Benson, Timothy J.; Douglas, Kenneth T. Tetrahedron Letters, 1992 , vol. 33, # 37 p. 5441 - 5444
Yield: ~99%

View all

8. Precursor and Product

precursor:

501-53-1

100-51-6

5269-42-1

33605-72-0

75819-24-8

4515-21-3

5545-52-8

56-84-8

4515-23-5

3160-47-2

35909-93-4

product :

33605-72-0

176970-05-1

35739-00-5

5545-52-8

4515-23-5

2577-90-4

5241-60-1

47307-26-6

75443-62-8

3479-47-8

4668-42-2

75266-40-9

87219-29-2

23632-66-8

63327-57-1

13795-73-8

3160-47-2

5262-07-7

42417-76-5

2304-96-3

4779-31-1

176970-12-0

118219-23-1

View all

9. Other Information

9.0 BRN: 2336722

9.1 Chemical Properties: white fine crystalline powder

10. Computational chemical data

Molecular Weight: 267.237g/mol
Molecular Formula: C₁₂H₁₃NO₆
Compound Is Canonicalized: True
XLogP3-AA: 0.6
Exact Mass: 267.07428713
Monoisotopic Mass: 267.07428713
Complexity: 337
Rotatable Bond Count: 7
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 113
Heavy Atom Count: 19
Defined Atom Stereocenter Count: 1
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjhmAYwCILABgCIAiDSGAACAAAgAAAIiIGICIkKJjqAMTiMcAAm1gEYqAfDwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Recommended Suppliers

Global198SuppliersView all >>

Amitychem Corporation Diamond member

-120YR

Products:Manufacture & Supply Biopharm Chemical, Specialty Chemical, PetroChemical.
Tel:86-592-8883942
Email:sale@amitychem.com

Factory Supply N-Carbobenzyloxy-L-aspartic acid

Purity:99%Packing: 200kg/bag FOB
Price: 0.1 USD/kilogram
Time: 2023/03/01

Inquire

Dayang Chem (Hangzhou) Co., Ltd. Diamond member

-111YR

Products:Chemical products
Tel:86-571-88938639
Email:sales-gc@dycnchem.com

N-Carbobenzoxy-L-aspartic acid

Purity:99%Packing: 200kg/bag FOB
Price: 1 USD/kilogram
Time: 2023/06/02

Inquire

Hebei Crovell Biotech Co. Ltd Diamond member

-120YR

Products:Cosmetic Raw Materials,solvents,etc.
Tel:86-311-66562153
Email:spring@crovellbio.com

Cbz-L-Aspartic Acid CAS 1152-61-0

Purity:99%Packing: 200kg/bag FOB
Price: 10 USD/kilogram
Time: 2023/06/05

Inquire

Zaoqiang anrun chemical co；ltd Diamond member

-122YR

Products:We mainly export sles, labsa, glycerin, propylene glycol, castic soda, all kinds of plastic particles, fertilizer and other chemical products
Tel:00-86-15030815998
Email:lucky@anrunchem.com

N-Carbobenzyloxy-L-aspartic acid

Purity:99%Packing: 200kg/bag FOB
Price: 100 USD/gram
Time: 2023/06/05

Inquire

Hangzhou ZeErRui Chemical Co., Ltd. Diamond member

-121YR

Products:We ZERchem, facing global High-tech pharmaceutical raw materials, high value-added new type intermediates fine chemicals custom synthesis, scale-up production and rare chemicals trade.
Tel:+86-571-82512721
Email:sales@zeerrui.com

N-Carbobenzyloxy-L-aspartic acid

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2023/06/05

Inquire

12. Realated Product Infomation

4515-23-5 N-CARBOBENZYLOXY-L-ASPARTIC ANHYDRIDE

2304-94-1 Carbobenzyloxy-beta-alanine

92077-76-4 CARBOBENZYLOXY-DL-VALINE

1149-26-4 N-Carbobenzyloxy-L-valine

1142-20-7 N-Carbobenzyloxy-L-alanine

2650-64-8 N-Carbobenzyloxy-L-glutamine

4474-86-6 N-Carbobenzyloxy-D-asparagine

Recently Updated : 1934623-32-1 1934672-39-5 1934679-01-2 1934712-49-8 2375720-18-4 1934751-71-9 1527851-69-9 1934806-29-7 1934872-29-3 1934885-52-5