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 |
102735-89-7 / 1-chloro-5-methoxy-2-methyl-3-nitrobenzene
1-chloro-5-methoxy-2-methyl-3-nitrobenzene | DTXSID00622488 | RefChem:229503
Basic Information
CAS
102735-89-7
Multi CAS
No
Molecular Formula
C8H8ClNO3
Molecular Weight
201.610000
Exact Mass
201.019271
SMILES
CC1=C(C=C(C=C1Cl)OC)[N+](=O)[O-]
InChI
InChI=1S/C8H8ClNO3/c1-5-7(9)3-6(13-2)4-8(5)10(11)12/h3-4H,1-2H3
InChIKey
CIMSAJLMWBOEDI-UHFFFAOYSA-N
Synonyms
1-chloro-5-methoxy-2-methyl-3-nitrobenzene
DTXSID00622488
RefChem:229503
DTXCID80573242
2-Chloro-4-methoxy-6-nitro toluene
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
49.4
TPSA
52.37
LogP / Solubility
WLOGP
2.57
MLOGP
2.26
XLogP3
2.7
Consensus LogP
2.51
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly 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)
-2.13
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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1-[[(6R,7R)-7-[[(2Z)-2-(2-AMino-4-thiazolyl)-2-[[2-(1,1-diMethylethoxy)-1,1-diMethyl-2-oxoethoxy]iMino]acetyl]aMino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]Methyl]pyridiniuM Inner Salt
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![CAS 102772-66-7 1-[[(6R,7R)-7-[[(2Z)-2-(2-AMino-4-thiazolyl)-2-[[2-(1,1-diMethylethoxy)-1,1-diMethyl-2-oxoethoxy]iMino]acetyl]aMino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]Methyl]pyridiniuM Inner Salt molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/102772-66-7.gif)
