CAS RN: 1998216-32-2
4-Chloro-3-cyclopropylpyridine hydrochloride
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1998216-32-2
- Purity/Analytical Methods: >99.0%
1998216-32-2 / 4-chloro-3-cyclopropylpyridine;hydrochloride
Basic Information
CAS
1998216-32-2
Multi CAS
No
Molecular Formula
C8H9Cl2N
Molecular Weight
190.070000
Exact Mass
189.011205
SMILES
C1CC1C2=C(C=CN=C2)Cl.Cl
InChI
InChI=1S/C8H8ClN.ClH/c9-8-3-4-10-5-7(8)6-1-2-6;/h3-6H,1-2H2;1H
InChIKey
UNHKDUYQQSINQT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.47
TPSA
12.89
LogP / Solubility
WLOGP
3.03
MLOGP
2.67
XLogP3
3.03
Consensus LogP
2.91
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly 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)
-1.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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