CAS RN: 1217806-37-5
3-FLUORO-2-IODOTOLUENEhydrochloride(RS20010860)
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: SSC-024532
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 | Hong Kong | Inquiry |
1217806-37-5 / trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydrochloride
Basic Information
CAS
1217806-37-5
Multi CAS
No
Molecular Formula
C8H19ClN2
Molecular Weight
178.700000
Exact Mass
178.123676
SMILES
CN[C@@H]1CCCC[C@H]1NC.Cl
InChI
InChI=1S/C8H18N2.ClH/c1-9-7-5-3-4-6-8(7)10-2;/h7-10H,3-6H2,1-2H3;1H/t7-,8-;/m1./s1
InChIKey
GXPODRSSEXQIOK-SCLLHFNJSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.41
TPSA
24.06
LogP / Solubility
WLOGP
1.16
MLOGP
1.02
XLogP3
1.16
Consensus LogP
1.11
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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)
-2.99
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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