Basic information
- CAS
1149-26-4- Standard SMILES
CC(C)C(NC(=O)OCc1ccccc1)C(=O)O- InChIKey
CANZBRDGRHNSGZ-UHFFFAOYSA-N- Molecular formula
- C13H17NO4
- Average molar mass
- 251.28 g/mol
- Monoisotopic mass
- 251.11575802
Names & identifiers
- Preferred name
- N-Carbobenzoyl-DL-valine
- IUPAC
- 3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
- English name
- N-CARBOBENZOXY-DL-VALINE
- Molecular formula
- C13H17NO4
- Molecular weight
- 251.28
Names & synonyms
3588-63-4N-Carbobenzoyl-DL-valineDL-Cbz-ValineDL-Cbz valineNSC 33501Valine, N-carboxy-, N-benzyl ester, DL-Valine, N-((phenylmethoxy)carbonyl)-C9J545UFF6N-(Benzyloxycarbonyl)-L-valineEINECS 222-727-4NSC-33501Valine, N-[(phenylmethoxy)carbonyl]-
Show more names
Z-DL-ValZ-DL-VALINECbz-DL-valineZ-DL-Valine-OHN-CBZ-DL-VALINECarbobenzoxyvaline
DTXSID60862565EINECS 214-562-1RefChem:829473DTXCID30811308Valine, N-carboxy-, N-benzyl ester, DL-(8CI)214-562-1Z-DL-Val-OHN-Carbobenzoxy-DL-valine
Database identifiers
- CAS
1149-26-4、3588-63-4- PubChem CID
- 97743
- DTXSID
DTXSID60862565- ChEMBL
CHEMBL1741950- UNII
- C9J545UFF6
- EC Number
- 214-562-1、222-727-4
- Nikkaji
- J1.901.538F
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 75.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 285
Physicochemical properties
- Melting point
- 78 °C · 78 °C
- Boiling point
- 432.6 · 432.6±38.0 °C(Predicted)
- Density
- 1.182 · 1.182±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- almost transparency in Methanol
- pka
- 4 · 4.00±0.10(Predicted)
- form
- Powder
- color
- Off-white to white
- CAS DataBase Reference
- 3588 · 3588-63-4(CAS DataBase Reference)
- FDA UNII
- 9 J545UFF6 · C9J545UFF6
- EPA Substance Registry System
- Valine, N-[(phenylmethoxy)carbonyl]- (3588-63-4)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- Risk Statements
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 1.7% (1 of 58) of reports.
Danger
H315 (98.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P233, P260, P261, P264, P271, P272, P280, P284, P302+P352, P304+P340, P321, P332+P317, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 58 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 25-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34294
Hazard Classes and CategoriesSkin Irrit. 2 (98.3%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29225090
- risk_code
- 52/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 61-24/25
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationValine, N-[(phenylmethoxy)carbonyl]-: INACTIVE
Suppliers64 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
江苏吉泰肽业科技有限公司051580855088 18762539991 · [email protected]
上海哲研生物科技有限公司021-18017610038 18017610038 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
宁波亿诺化学品有限公司86-574-27787657 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）
Related reactions
52 records
Compound notes
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