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 | Shenzhen | Inquiry |
1214387-44-6 / methyl 2-chloro-3-methoxypyridine-4-carboxylate
Basic Information
CAS
1214387-44-6
Multi CAS
No
Molecular Formula
C8H8ClNO3
Molecular Weight
201.610000
Exact Mass
201.019271
SMILES
COC1=C(C=CN=C1Cl)C(=O)OC
InChI
InChI=1S/C8H8ClNO3/c1-12-6-5(8(11)13-2)3-4-10-7(6)9/h3-4H,1-2H3
InChIKey
MDIXRCXPQZIUCS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
47.14
TPSA
48.42
LogP / Solubility
WLOGP
1.53
MLOGP
1.35
XLogP3
1.6
Consensus LogP
1.49
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-2.86
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
Customers Also Viewed
-
-
-
4-(4-Fluorophenyl)pyridine-2-carboxylic acid
- CAS RN: 1214388-36-9
- Product Code: starshine_CAS1214388-36-9
- Purity/Analytical method: >99.0%
-
-
1-(Difluoromethyl)-3,5-bis(trifluoromethyl)benzene
- CAS RN: 1214388-66-5
- Product Code: SSC-023907
-
