CAS RN: 114916-00-6
2-Chloro-1-(5′-(prop-1-ynyl)-2,2′-bithiophen-5-yl)ethanol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251201 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS114916-00-6
- Purity/Analytical Methods: >99.0%
114916-00-6 / 2-chloro-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethanol
2-Chloro-1-(5'-(prop-1-ynyl)-2,2'-bithiophen-5-yl)ethanol | 2-chloro-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethanol | [2,2'-Bithiophene]-5-methanol, alpha-(chloromethyl)-5'-(1-propyn-1-yl)-
Basic Information
CAS
114916-00-6
Multi CAS
No
Molecular Formula
C13H11ClOS2
Molecular Weight
282.800000
Exact Mass
281.993985
SMILES
CC#CC1=CC=C(S1)C2=CC=C(S2)C(CCl)O
InChI
InChI=1S/C13H11ClOS2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,10,15H,8H2,1H3
InChIKey
IGVMEXFYGCEVQU-UHFFFAOYSA-N
Synonyms
2-Chloro-1-(5'-(prop-1-ynyl)-2,2'-bithiophen-5-yl)ethanol
2-chloro-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethanol
[2,2'-Bithiophene]-5-methanol, alpha-(chloromethyl)-5'-(1-propyn-1-yl)-
2-chloro-1-[5'-(prop-1-yn-1-yl)-[2,2'-bithiophen]-5-yl]ethan-1-ol
2-Chloro-1-(5'-(prop-1-yn-1-yl)-[2,2'-bithiophen]-5-yl)ethanol
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.86
TPSA
20.23
LogP / Solubility
WLOGP
4.12
MLOGP
3.64
XLogP3
3.6
Consensus LogP
3.79
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
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)
-1.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
Customers Also Viewed
-
N1,N10-Bis(p-coumaroyl)spermidine
- CAS RN: 114916-05-1
- Product Code: starshine_CAS114916-05-1
- Purity/Analytical method: >99.0%
-
4-Pyridinemethanamine,alpha,2-dimethyl-(9CI)
- CAS RN: 114919-76-5
- Product Code: SSC-014617
-
Heptanoic acid, 2-amino-2-methyl-, (2S)- (9CI)
- CAS RN: 114923-78-3
- Product Code: SSC-014618
-
Kaempferol 3-robinoside 7-glucoside
- CAS RN: 114924-89-9
- Product Code: starshine_CAS114924-89-9
- Purity/Analytical method: >99.0%
-
-
