Basic information
- CAS
31867-78-4- Standard SMILES
O=C(O)CCNS(=O)(=O)c1ccccc1- InChIKey
IRSJDWBJMSUIBW-UHFFFAOYSA-N- Molecular formula
- C9H11NO4S
- Average molar mass
- 229.26 g/mol
- Monoisotopic mass
- 229.04087901
Names & identifiers
- Preferred name
- 3-Benzenesulfonamidopropanoic acid
- IUPAC
- 3-(benzenesulfonamido)propanoic acid
- English name
- 3-[(PHENYLSULFONYL)AMINO]PROPANOIC ACID
- Molecular formula
- C9H11NO4S
- Molecular weight
- 229.25
Names & synonyms
3-benzenesulfonamidopropanoic acidRefChem:497924997-997-631867-78-43-[(phenylsulfonyl)amino]propanoic acid3-(Phenylsulfonamido)propanoic acid3-(benzenesulfonamido)propanoic acidN-(phenylsulfonyl)-beta-alanineMFCD00601237N-(Benzenesulfonyl)-beta-alanineOprea1_590103Oprea1_797811
Show more names
β-Alanine, N-(phenylsulfonyl)-
MLS000054230SCHEMBL1200801CHEMBL1569070SCHEMBL10490058DTXSID50329051IRSJDWBJMSUIBW-UHFFFAOYSA-N3-(Phenylsulfonamido)propanoicacidHMS1724D21
Database identifiers
- CAS
31867-78-4- PubChem CID
- 417017
- DTXSID
DTXSID50329051- ChEMBL
CHEMBL1569070- EC Number
- 997-997-6
- Nikkaji
- J1.834.225A
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 91.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 301
Physicochemical properties
- storage temp.
- 2 · 2-8°C
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
Warning
H315 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Suppliers5 total
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
郑州康弗辰医药科技有限公司18210788515; 18210788515 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]
Related reactions
3 records
Compound notes
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