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CAS 197172-69-3 METHYL 3-MORPHOLINOBENZOATE molecular structure lightbox
CAS RN: 197172-69-3

METHYL 3-MORPHOLINOBENZOATE

  • Product code: SSC-092992
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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 197172-69-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

197172-69-3 / methyl 3-morpholin-4-ylbenzoate

Standard CAS: 197172-69-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
197172-69-3
Multi CAS
No
Molecular Formula
C12H15NO3
Molecular Weight
221.250000
Exact Mass
221.105193
SMILES
COC(=O)C1=CC(=CC=C1)N2CCOCC2
InChI
InChI=1S/C12H15NO3/c1-15-12(14)10-3-2-4-11(9-10)13-5-7-16-8-6-13/h2-4,9H,5-8H2,1H3
InChIKey
UZHOTUXOPYLESN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
60.81
TPSA
38.77

LogP / Solubility

WLOGP
1.31
MLOGP
1.16
XLogP3
1.5
Consensus LogP
1.32
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
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)
-3.14

Drug-likeness / Medicinal Chemistry

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

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