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CAS 213261-59-7 RITA molecular structure lightbox
CAS RN: 213261-59-7

RITA

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7 package records7 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250927 100mg In stock Shanghai Inquiry
Batchno.20260413 10mg In stock Shanghai Inquiry
Batchno.20250825 1g In stock Shanghai Inquiry
Batchno.20260302 1mg In stock Shanghai Inquiry
Batchno.20250403 250mg In stock Shanghai, Chengdu Inquiry
Batchno.20250825 2mg In stock Shanghai Inquiry
Batchno.20251130 5mg In stock Shanghai Inquiry
  • Product code: ICTF1235
  • Purity/Analytical Methods: >98.0%(GC)
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213261-59-7 / [5-[5-[5-(hydroxymethyl)thiophen-2-yl]furan-2-yl]thiophen-2-yl]methanol

Standard CAS: 213261-59-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213261-59-7
Multi CAS
No
Molecular Formula
C14H12O3S2
Molecular Weight
292.400000
Exact Mass
292.022787
SMILES
C1=C(SC(=C1)C2=CC=C(O2)C3=CC=C(S3)CO)CO
InChI
InChI=1S/C14H12O3S2/c15-7-9-1-5-13(18-9)11-3-4-12(17-11)14-6-2-10(8-16)19-14/h1-6,15-16H,7-8H2
InChIKey
KZENBFUSKMWCJF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
15
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
77.18
TPSA
53.6

LogP / Solubility

WLOGP
3.72
MLOGP
3.29
XLogP3
2
Consensus LogP
3
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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