CAS RN: 1403323-06-7
cis-3-Aminocyclohexanecarbonitrile hydrochloride
- Product code: SSC-050880
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1403323-06-7 / cis-(1R,3S)-3-aminocyclohexane-1-carbonitrile;hydrochloride
Basic Information
CAS
1403323-06-7
Multi CAS
No
Molecular Formula
C7H13ClN2
Molecular Weight
160.640000
Exact Mass
160.076726
SMILES
C1C[C@H](C[C@H](C1)N)C#N.Cl
InChI
InChI=1S/C7H12N2.ClH/c8-5-6-2-1-3-7(9)4-6;/h6-7H,1-4,9H2;1H/t6-,7+;/m1./s1
InChIKey
ZBUXGIYHCTWUTA-HHQFNNIRSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.79
TPSA
49.81
LogP / Solubility
WLOGP
1.45
MLOGP
1.27
XLogP3
1.45
Consensus LogP
1.39
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
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)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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