CAS RN: 63429-99-2
5-CHLORO-2-METHOXYPHENYL ISOTHIOCYANATE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS63429-99-2
- Purity/Analytical Methods: >99.0%
63429-99-2 / 4-chloro-2-isothiocyanato-1-methoxybenzene
Basic Information
CAS
63429-99-2
Multi CAS
Yes
Molecular Formula
C8H6CLNOS
Molecular Weight
199.660000
Exact Mass
198.985863
InChI
InChI=1S/C8H6ClNOS/c1-11-8-3-2-6(9)4-7(8)10-5-12/h2-4H,1H3
InChIKey
WGLDKQQXEWPFAR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.69
TPSA
21.59
LogP / Solubility
WLOGP
3.08
MLOGP
2.71
XLogP3
3.9
Consensus LogP
3.23
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-1.75
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
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