CAS RN: 160602-48-2
2-Pyridinecarbonitrile,3-amino-6-ethynyl-(9CI)
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: starshine_CAS160602-48-2
- Purity/Analytical Methods: >99.0%
160602-48-2 / 3-amino-6-ethynylpyridine-2-carbonitrile
Basic Information
CAS
160602-48-2
Multi CAS
No
Molecular Formula
C8H5N3
Molecular Weight
143.150000
Exact Mass
143.048347
SMILES
C#CC1=NC(=C(C=C1)N)C#N
InChI
InChI=1S/C8H5N3/c1-2-6-3-4-7(10)8(5-9)11-6/h1,3-4H,10H2
InChIKey
KVBCRCSVCZOGSH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
41.3
TPSA
62.7
LogP / Solubility
WLOGP
0.52
MLOGP
0.45
XLogP3
1.1
Consensus LogP
0.69
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.11
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.02
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
NEURODYE DI-2-ANEPEQ
- CAS RN: 160605-94-7
- Product Code: starshine_CAS160605-94-7
- Purity/Analytical method: >99.0%
-
1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone
- CAS RN: 160623-47-2
- Product Code: starshine_CAS160623-47-2
- Purity/Analytical method: >99.0%
-
PEG3-bis-(ethyl phosphonate)
- CAS RN: 160625-24-1
- Product Code: starshine_CAS160625-24-1
- Purity/Analytical method: >99.0%
-
-
(3-AMINOPHENYL)(4-METHYL-1-PIPERAZINYL)METHANONE
- CAS RN: 160647-73-4
- Product Code: SSC-068492
-
3-(pyrrolidin-1-ylcarbonyl)aniline(SALTDATA: FREE)
- CAS RN: 160647-74-5
- Product Code: SSC-068493
