Thiomorpholine-3-carboxylic acid
Basic information
- CAS
20960-92-3- Standard SMILES
O=C(O)C1CSCCN1- InChIKey
JOKIQGQOKXGHDV-UHFFFAOYSA-N- Molecular formula
- C5H9NO2S
- Average molar mass
- 147.2 g/mol
- Monoisotopic mass
- 147.0353997
Overview
Thiomorpholine-3-carboxylic acid is a thiomorpholinemonocarboxylic acid having the carboxy group at the 3-position. It is a conjugate acid of a thiomorpholine-3-carboxylate. It is a tautomer of a thiomorpholine-3-carboxylic acid zwitterion.
Names & identifiers
- Preferred name
- Thiomorpholine-3-carboxylic acid
- IUPAC
- thiomorpholine-3-carboxylic acid
- English name
- Thiomorpholine-3-carboxylic acid
- Molecular formula
- C5H9NO2S
- Molecular weight
- 147.2
Names & synonyms
thiomorpholine-3-carboxylic acid3-Thiomorpholinecarboxylic acidCHEBI:17195DTXSID90943255RefChem:897850DTXCID40836229640-152-020960-92-3Thiomorpholine 3-carboxylateMFCD02181162(3R)-Thiomorpholinecarboxylic acidtetrahydro-1,4-thiazine-3-carboxylic acid
Show more names
Thiomorpholine-3-carboxylicacid97%1,4-thiomorpholine-3-carboxylic acidThiomorpholine-3-carboxylic acid 97%ThioMorpholine-3-carboxylic acid HCl salt3-Thiomorpholinecarboxylicacid(7CI,8CI,9CI)1,4-Thiazinane-3-carboxylic acid, Tetrahydro-2H-1,4-thiazinane-3-carboxylic acid
SCHEMBL707341Thiomorpholine-3-carboxylicacidSCHEMBL2222924(R)-Thiomorpholinecarboxylic acid(S)-Thiomorpholinecarboxylic acidJOKIQGQOKXGHDV-UHFFFAOYSA-NSBB053350AKOS005257228
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- -2.4
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 118
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 270 · 270-278°C
- Boiling point
- 334.6 · 334.6±37.0 °C(Predicted)
- Density
- 1.288 · 1.288±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 2.09 · 2.09±0.20(Predicted)
- form
- powder
- color
- Off-white
- InChI
- 1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)
- InChIKey
- JOKIQGQOKXGHDV-UHFFFAOYSA-N
- CAS DataBase Reference
- 20960 · 20960-92-3(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
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+H312+H332 (97.4%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.4%)
Safety data
- wgk
- 3
- hs_code
- 2934999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Additional notes
DefinitionChEBI: A thiomorpholinemonocarboxylic acid having the carboxy group at the 3-position.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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