Basic information
- CAS
59642-21-6- Standard SMILES
O=C(O)CCNC(=O)c1ccc([N+](=O)[O-])cc1- InChIKey
PDTLZWITKYGYDN-UHFFFAOYSA-N- Molecular formula
- C10H10N2O5
- Average molar mass
- 238.2 g/mol
- Monoisotopic mass
- 238.05897142
Names & identifiers
- Preferred name
- N-(4-Nitrobenzoyl)-beta-alanine
- IUPAC
- 3-[(4-nitrobenzoyl)amino]propanoic acid
- English name
- N-(4-Nitrobenzoyl)-beta-alanine
- Molecular formula
- C10H10N2O5
- Molecular weight
- 238.2
Names & synonyms
N-(4-Nitrobenzoyl)-beta-alanine59642-21-6DTXSID70343673RefChem:162189DTXCID50294750PDTLZWITKYGYDN-UHFFFAOYSA-N3-[(4-nitrobenzoyl)amino]propanoic acidMFCD000097943-[(4-nitrophenyl)formamido]propanoic acidb-Alanine, N-(4-nitrobenzoyl)-N-(4-NITROBENZOYL)-|A-ALANINE3-(4-nitrobenzamido)propanoic acid
Show more names
TIMTEC-BB SBB0007644-Nitrobenzoyl-β-alanineN-(4-Nitrobenzoyl)-ßn-(4-nitrobenzoyl)-?-alanineN-(4-Nitrobenzoyl)-β-alanineN-(4-Nitrobenzoyl)-$b-alanineN-(4-NITROBENZOYL)-SS-ALANIINEβ-Alanine, N-(4-nitrobenzoyl)-
Balsatazide Impurity 24-nitrobenzoyl-beta-alanineSCHEMBL503535CHEMBL1650246JCA64221STR049643-(4-Nitrobenzamido)propionic AcidSTL170032
Database identifiers
- CAS
59642-21-6- PubChem CID
- 591374
- DTXSID
DTXSID70343673
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 304
Physicochemical properties
- Melting point
- 157 · 157-160 °C(lit.)
- storage temp.
- 2 · 2-8°C
- form
- powder to crystal
- color
- White to Light yellow
- CAS DataBase Reference
- 59642 · 59642-21-6(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HS Code
- 2924.29 · 2924.29.7790
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H315 (50%): 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 2 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 (50%)
Safety data
- hs_code
- 2924.29.7790
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesN-(4-Nitrobenzoyl)-β-alanine is a reactant used in the synthesis of guanosine diphosphate β-L-fucose derivatives as selective α-1,3-Fucosyltransferase inhibitors.
Suppliers69 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
湖北海克斯生化有限公司17362916295; 17362916295 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
湖南嘉航医药科技有限公司85521272 15200744171 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
湖北辰心化工有限公司18696113233 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
湖北长耀生物科技有限公司17683887209 17683887209 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
Related reactions
2 records
Compound notes
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