![CAS 190000-46-5 4-[(1R)-1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole monohydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/190000-46-5.gif)
CAS RN: 190000-46-5
4-[(1R)-1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole monohydrochloride
- Product code: SSC-089002
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 |
190000-46-5 / 5-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;hydrochloride
Basic Information
CAS
190000-46-5
Multi CAS
No
Molecular Formula
C13H17ClN2
Molecular Weight
236.740000
Exact Mass
236.108026
SMILES
CC1=C(C(=CC=C1)[C@@H](C)C2=CN=CN2)C.Cl
InChI
InChI=1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H/t11-;/m1./s1
InChIKey
VPNGEIHDPSLNMU-RFVHGSKJSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
69.27
TPSA
28.68
LogP / Solubility
WLOGP
3.6
MLOGP
3.17
XLogP3
3.6
Consensus LogP
3.46
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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![CAS 190003-81-7 (S)-(-)-2,2′-BIS[BIS(3,5-DIMETHYLPHENYL)PHOSPHINO]-5,5′,6,6′,7,7′,8,8′-OCTAHYDRO-1,1′-BINAPHTHYL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/190003-81-7.gif)
![CAS 190003-83-9 (S)-(-)-2,2′-BIS[BIS(3,5-DIMETHYLPHENYL)PHOSPHINO]-5,5′,6,6′,7,7′,8,8′-OCTAHYDRO-1,1′-BINAPHTHYL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/190003-83-9.gif)
