4-[(1,3-Benzothiazol-2-yl)amino]butanoic acid
Basic information
- CAS
104344-78-7- Standard SMILES
O=C(O)CCCNc1nc2ccccc2s1- InChIKey
WSZSGKXXFYVFAU-UHFFFAOYSA-N- Molecular formula
- C11H12N2O2S
- Average molar mass
- 236.29 g/mol
- Monoisotopic mass
- 236.0619488
Names & identifiers
- Preferred name
- 4-[(1,3-Benzothiazol-2-yl)amino]butanoic acid
- IUPAC
- 4-(1,3-benzothiazol-2-ylamino)butanoic acid
- English name
- 4-(1,3-Benzothiazol-2-ylamino)butanoic acid
- Molecular formula
- C11H12N2O2S
- Molecular weight
- 236.29
Names & synonyms
4-[(1,3-benzothiazol-2-yl)amino]butanoic acid104344-78-74-(1,3-benzothiazol-2-ylamino)butanoic acidSCHEMBL4458535HMS1744M20EEA34478AKOS000202128NCGC01448786-01CS-0234540EN300-142814-[(1,3-benzothiazol-2-yl)amino]butanoicacidSR-01000074478
Show more names
Butanoic acid, 4-(2-benzothiazolylamino)-
SR-01000074478-1Z86245151
Database identifiers
- CAS
104344-78-7- PubChem CID
- 7130653
- EC Number
- 113-133-5
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 90.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 250
Physicochemical properties
- Boiling point
- 442.3 · 442.3±47.0 °C(Predicted)
- Density
- 1.391 · 1.391±0.06 g/cm3(Predicted)
- pka
- 4.65 · 4.65±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…