Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 100g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 100g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
83-01-2 / N,N-diphenylcarbamoyl chloride
Basic Information
CAS
83-01-2
Multi CAS
No
Molecular Formula
C13H10CLNO
Molecular Weight
231.680000
Exact Mass
231.045092
InChI
InChI=1S/C13H10ClNO/c14-13(16)15(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChIKey
XNBKKRFABABBPM-UHFFFAOYSA-N
Physical Properties
Physical Description
White solid; [Merck Index] Beige powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
66.27
TPSA
20.31
LogP / Solubility
WLOGP
4.18
MLOGP
3.69
XLogP3
3.8
Consensus LogP
3.89
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
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)
-1.16
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
1.5
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- CAS RN: 4524-93-0
- Product Code: ICTC2391
- Purity/Analytical method: >98.0%(GC)(T)
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