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 | Hong Kong | Inquiry |
1195-44-4 / 1-chloro-4-(methoxymethyl)benzene
1-chloro-4-(methoxymethyl)benzene | DTXSID60475174 | RefChem:229463
Basic Information
CAS
1195-44-4
Multi CAS
No
Molecular Formula
C8H9ClO
Molecular Weight
156.610000
Exact Mass
156.034193
SMILES
COCC1=CC=C(C=C1)Cl
InChI
InChI=1S/C8H9ClO/c1-10-6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3
InChIKey
YOZIDEHIYNEGMS-UHFFFAOYSA-N
Synonyms
1-chloro-4-(methoxymethyl)benzene
DTXSID60475174
RefChem:229463
DTXCID30425984
Benzene, 1-chloro-4-(methoxymethyl)-
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
42.17
TPSA
9.23
LogP / Solubility
WLOGP
2.49
MLOGP
2.18
XLogP3
2.5
Consensus LogP
2.39
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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3-(3-THIENYL)ACRYLIC ACID
- CAS RN: 1195-52-4
- Product Code: starshine_CAS1195-52-4
- Purity/Analytical method: >99.0%
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