CAS RN: 887978-44-1
4-(AMINOMETHYL)-4-(3,4-DICHLOROPHENYL)CYCLOHEXANOL
- Product code: SSC-200507
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: 5g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
887978-44-1 / 4-(aminomethyl)-4-(3,4-dichlorophenyl)cyclohexan-1-ol
Basic Information
CAS
887978-44-1
Multi CAS
No
Molecular Formula
C13H17CL2NO
Molecular Weight
274.180000
Exact Mass
273.068720
InChI
InChI=1S/C13H17Cl2NO/c14-11-2-1-9(7-12(11)15)13(8-16)5-3-10(17)4-6-13/h1-2,7,10,17H,3-6,8,16H2
InChIKey
APRZPAJFSXWXIH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
71.67
TPSA
46.25
LogP / Solubility
WLOGP
3.12
MLOGP
2.76
XLogP3
2.9
Consensus LogP
2.93
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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