![CAS 872319-69-2 3-[(PHENYLTHIO)METHYL]-2-FUROIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0481825.gif)
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
872319-69-2 / 3-(phenylsulfanylmethyl)furan-2-carboxylic acid
Basic Information
CAS
872319-69-2
Multi CAS
Yes
Molecular Formula
C12H10O3S
Molecular Weight
234.270000
Exact Mass
234.035065
InChI
InChI=1S/C9H11N3O6S/c10-19(17,18)6-1-2-7(8(5-6)12(15)16)11-4-3-9(13)14/h1-2,5,11H,3-4H2,(H,13,14)(H2,10,17,18)
InChIKey
OTQNKYDXGJZBNB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.67
TPSA
50.44
LogP / Solubility
WLOGP
3.27
MLOGP
2.88
XLogP3
2.9
Consensus LogP
3.02
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
![CAS 872319-72-7 3,6-DIMETHYL-4-OXO-3,4-DIHYDROFURO[2,3-D]PYRIMIDINE-5-CARBOXYLIC ACID molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
3,6-DIMETHYL-4-OXO-3,4-DIHYDROFURO[2,3-D]PYRIMIDINE-5-CARBOXYLIC ACID
- CAS RN: 872319-72-7
- Product Code: starshine_CAS872319-72-7
- Purity/Analytical method: >99.0%
-
1-BUTYL-2-(2-METHOXYPHENYL)-6-OXOPIPERIDINE-3-CARBOXYLIC ACID
- CAS RN: 872319-76-1
- Product Code: SSC-196966
-
[2-[(DIFLUOROMETHYL)THIO]-1H-BENZIMIDAZOL-1-YL]ACETIC ACID
- CAS RN: 872319-77-2
- Product Code: SSC-196967
-
3-aMino-N-(4-((4-ethylpiperazin-1-yl)Methyl)-3-(trifluoroMethyl)phenyl)-4-MethylbenzaMide
- CAS RN: 872332-67-7
- Product Code: SSC-196972
-
AMINO-PEG12-T-BUTYL ESTER
- CAS RN: 872340-65-3
- Product Code: starshine_CAS872340-65-3
- Purity/Analytical method: >99.0%
-
![CAS 872319-72-7 3,6-DIMETHYL-4-OXO-3,4-DIHYDROFURO[2,3-D]PYRIMIDINE-5-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB8309642.gif)
![CAS 872319-77-2 [2-[(DIFLUOROMETHYL)THIO]-1H-BENZIMIDAZOL-1-YL]ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0279961.gif)
![CAS 872341-95-2 4′-borono-[1,1′-biphenyl]-4-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/872341-95-2.gif)