Basic information
- CAS
55749-30-9- Standard SMILES
Cc1cc(C)nc(SCC(=O)O)n1- InChIKey
ZISGTWODACVVLQ-UHFFFAOYSA-N- Molecular formula
- C8H10N2O2S
- Average molar mass
- 198.24 g/mol
- Monoisotopic mass
- 198.04629874
Names & identifiers
- Preferred name
- 2-((4,6-Dimethyl-2-pyrimidinyl)thio)acetic acid
- IUPAC
- 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetic acid
- English name
- 2-(Carboxymethylthio)-4,6-dimethylpyrimidine monohydrate
- Molecular formula
- C8H10N2O2S
- Molecular weight
- 198.24
Names & synonyms
55749-30-9ACETIC ACID, (4,6-DIMETHYLPYRIMIDIN-2-YLTHIO)-EINECS 259-790-2E7SVT590VANSC 100732BRN 0161800Acetic acid, (4,6-(dimethylpyrimidin-2-yl)thio)-2-Pyrimidinethioacetic acid, 4,6-dimethyl-4,6-Dimethylpyrimidin-2-ylmercaptoacetic acidUNII-E7SVT590VANSC-100732DTXSID80204307
Show more names
ASISCHEM P34459AKOS BBS-00000654TIMTEC-BB SBB005457LABOTEST-BB LT004553694,6-dimethyl-2-pyrimidinethioaceticaci(4,6-dimethylpyrimidin-2-ylthio)-aceticaci2-[(4,6-dimethyl-2-pyrimidinyl)thio]acetate4,6-dimethylpyrimidin-2-ylmercaptoaceticacid4,6-dimethyl-2-(carboxymethylthio)pyrimidine[(4,6-DIMETHYLPYRIMIDIN-2-YL)THIO]ACETIC ACID
2-((4,6-Dimethyl-2-pyrimidinyl)thio)acetic acid4-23-00-02482 (Beilstein Handbook Reference)Acetic acid, ((4,6-dimethyl-2-pyrimidinyl)thio)-Acetic acid, [(4,6-dimethyl-2-pyrimidinyl)thio]-2-[(4,6-dimethyl-2-pyrimidinyl)thio]acetic acid((4,6-DIMETHYL-2-PYRIMIDINYL)THIO)ACETIC ACID2-((4,6-DIMETHYLPYRIMIDINYL)-2-THIO)ACETIC ACIDACETIC ACID, 2-((4,6-DIMETHYL-2-PYRIMIDINYL)THIO)-
Database identifiers
- CAS
55749-30-9- PubChem CID
- 41567
- DTXSID
DTXSID80204307- ChEMBL
CHEMBL1423150- UNII
- E7SVT590VA
- EC Number
- 259-790-2
- Nikkaji
- J86.170G
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 88.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 179
Physicochemical properties
- Melting point
- 128 · 128-131 °C
- Boiling point
- 378.5 · 378.5±30.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 2.86 · 2.86±0.10(Predicted)
- CAS DataBase Reference
- 55749 · 55749-30-9(CAS DataBase Reference)
- FDA UNII
- 7 SVT590VA · E7SVT590VA
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 233 · P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
- Hazard Codes
- Xi
- Safety Statements
- 24 · 24/25
- HazardClass
- IRRITANT
- HS Code
- 29335990 · 29335990
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
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 29335990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers21 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海炎泽化工有限公司15345144255 19975051755 · [email protected]
Hunan Jibang Biological Technology Co., LTD13776644403 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
南京皇泰医药科技有限公司025-58803135 18551845925 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
陕西缔都医药化工有限公司029-81154043 17391733319 · [email protected]
河南威梯希化工科技有限公司0371-53732842 13383863444 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
湖南济邦生物科技有限公司+86-13776644403 · [email protected]
常州新星联生物科技有限公司+86-0519-85551759 · [email protected]
常州优瑞医药科技有限公司18168818882 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
重庆卡兰医药有限公司[email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
苏州宸瑞生物科技有限公司17625585511 · [email protected]
上海信旗医药科技有限公司+86-21-54098501 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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