CAS RN: 32111-91-4
(4-chlorophenyl)methylcyanamide
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.20250520 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS32111-91-4
- Purity/Analytical Methods: >99.0%
32111-91-4 / (4-chlorophenyl)methylcyanamide
Basic Information
CAS
32111-91-4
Multi CAS
Yes
Molecular Formula
C8H7CLN2
Molecular Weight
166.610000
Exact Mass
166.029776
InChI
InChI=1S/C8H7ClN2/c9-8-3-1-7(2-4-8)5-11-6-10/h1-4,11H,5H2
InChIKey
QTKZRFLGAGOIBT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.9
TPSA
35.82
LogP / Solubility
WLOGP
1.91
MLOGP
1.68
XLogP3
2.5
Consensus LogP
2.03
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately 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)
-2.38
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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