Basic information
- CAS
20960-92-3- Standard SMILES
O=C([O-])C1CSCC[NH2+]1- InChIKey
JOKIQGQOKXGHDV-UHFFFAOYSA-N- Molecular formula
- C5H9NO2S
- Average molar mass
- 147.2 g/mol
- Monoisotopic mass
- 147.0353997
Overview
Thiomorpholine-3-carboxylic acid zwitterion is zwitterionic form of thiomorpholine-3-carboxylic acid arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a conjugate acid of a thiomorpholine-3-carboxylate. It is a tautomer of a thiomorpholine-3-carboxylic acid.
Names & identifiers
- Preferred name
- Thiomorpholin-4-ium-3-carboxylate
- IUPAC
- thiomorpholin-4-ium-3-carboxylate
- English name
- Thiomorpholine-3-carboxylic acid
- Molecular formula
- C5H9NO2S
- Molecular weight
- 147.2
Names & synonyms
CHEBI:58047thiomorpholin-4-ium-3-carboxylatethiomorpholine-3-carboxylic acid zwitterion3-THIOMORPHOLINECARBOXYLIC ACIDTHIOMORPHOLINE-3-CARBOXYLIC ACIDThiomorpholine-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
Database identifiers
- CAS
20960-92-3- PubChem CID
- 25202002
- ChEBI
CHEBI:58047
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 82 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 112
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.
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
Suppliers45 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
Aladdin Scientific[email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
上海西浦化工有限公司+86 (21) 6715-7650 · [email protected]
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
上海拓目化工有限公司13391076197 · [email protected]
上海美升医药科技有限公司18501708306; 18501708306 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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