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CAS 1314406-49-9 Methyl 3-Chloro-4-Morpholinobenzoate molecular structure lightbox
CAS RN: 1314406-49-9

Methyl 3-Chloro-4-Morpholinobenzoate

  • Product code: SSC-038343
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1314406-49-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1314406-49-9 / methyl 3-chloro-4-morpholin-4-ylbenzoate

Standard CAS: 1314406-49-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1314406-49-9
Multi CAS
No
Molecular Formula
C12H14ClNO3
Molecular Weight
255.700000
Exact Mass
255.066221
SMILES
COC(=O)C1=CC(=C(C=C1)N2CCOCC2)Cl
InChI
InChI=1S/C12H14ClNO3/c1-16-12(15)9-2-3-11(10(13)8-9)14-4-6-17-7-5-14/h2-3,8H,4-7H2,1H3
InChIKey
UUPAJPGLLULBAX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
65.82
TPSA
38.77

LogP / Solubility

WLOGP
1.96
MLOGP
1.73
XLogP3
2.2
Consensus LogP
1.96
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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