Basic information
- CAS
83550-13-4- Standard SMILES
NCCC(=O)NC(CO)C(=O)O- InChIKey
IEWBBVZHEXCSSS-UHFFFAOYSA-N- Molecular formula
- C6H12N2O4
- Average molar mass
- 176.17 g/mol
- Monoisotopic mass
- 176.07970687
Names & identifiers
- Preferred name
- Beta-alanyl-L-serine
- IUPAC
- 2-(3-aminopropanoylamino)-3-hydroxypropanoic acid
- English name
- beta-Alanyl-L-serine
- Molecular formula
- C6H12N2O4
- Molecular weight
- 176.17
Names & synonyms
BETA-ALANYL-L-SERINERefChem:56722783550-13-4668-975-0AKOS010402701L-Serine, N-β-alanyl- (9CI)
Database identifiers
- CAS
83550-13-4- PubChem CID
- 5081862
- EC Number
- 668-975-0
Properties
Computed structural properties
- XLogP
- -4.8
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 171
Physicochemical properties
- Boiling point
- 515.3 · 515.3±50.0 °C(Predicted)
- Density
- 1.358 · 1.358±0.06 g/cm3(Predicted)
- pka
- 2.98 · 2.98±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 315 · H315-H335-H318
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310
Safety & regulation
GHS classification
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H315-H335-H318
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310
Chemistry & industry
Suppliers1 total
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
Related reactions
1 records
Compound notes
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