Basic information
- CAS
79220-94-3- Standard SMILES
S=c1[nH]c(-c2ccccc2)cn1-c1ccccc1- InChIKey
QKOAQVKXZJFMET-UHFFFAOYSA-N- Molecular formula
- C15H12N2S
- Average molar mass
- 252.3 g/mol
- Monoisotopic mass
- 252.07211956
Names & identifiers
- Preferred name
- Krm-iii
- IUPAC
- 3,5-diphenyl-1H-imidazole-2-thione
- English name
- 1,3-Dihydro-1,4-diphenyl-2H-imidazole-2-thione
- Molecular formula
- C15H12N2S
- Molecular weight
- 252.33
Names & synonyms
KRM-IIIRefChem:794361663-859-679220-94-31,4-diphenyl-1,3-dihydro-2H-imidazole-2-thione1,3-Dihydro-1,4-diphenyl-2H-imidazole-2-thione1,4-diphenyl-2,3-dihydro-1H-imidazole-2-thione3,5-diphenyl-1H-imidazole-2-thioneChemDiv3_012382Oprea1_001855Oprea1_390591MLS001181909
Show more names
KRMIII,KRM IIIKRM-III >=98% (HPLC)KRM-III, 10 mM in DMSO2H-Imidazole-2-thione, 1,3-dihydro-1,4-diphenyl-
orb1694232SCHEMBL4737060SCHEMBL4737715SCHEMBL5126771CHEMBL1489516DTXSID40353087GLXC-20687HMS1508C18
Database identifiers
- CAS
79220-94-3- PubChem CID
- 736689
- DTXSID
DTXSID40353087- ChEMBL
CHEMBL1489516- EC Number
- 663-859-6
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 47.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 338
Experimental & physicochemical properties
Solubility14.9 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- solubility
- 20 mg/mL · DMSO: soluble ≥20mg/mL
- form
- powder
- color
- light yellow to light tan
- InChI
- 1S/C15H12N2S/c18-15-16-14(12-7-3-1-4-8-12)11-17(15)13-9-5-2-6-10-13/h1-11H,(H,16,18)
- InChIKey
- QKOAQVKXZJFMET-UHFFFAOYSA-N
- SMILES
- S=C1NC(=CN1c2ccccc2)c3ccccc3
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 305 · 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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
UsesKRM-III is a potent and orally active T-cell antigen receptor (TCR) inhibitor. KRM-III inhibits TCR- and phorbol myristate acetate/ionomycin-induced activation of nuclear factor of activated T cells (NFAT) and T-cell proliferation with an IC50 of ~5 μM. Anti-inflammatory activity[1].
Suppliers11 total
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
南通全益生物科技有限公司+86-0513; 18051384581 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海阿摩尔生物科技有限公司13370042665 18916960931 · [email protected]
北京索莱宝科技有限公司17801761073 18101056239 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…