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CAS 1131622-56-4 Methyl 3-Bromo-4-morpholinobenzoate molecular structure lightbox
CAS RN: 1131622-56-4

Methyl 3-Bromo-4-morpholinobenzoate

  • Product code: SSC-013350
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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 1131622-56-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1131622-56-4 / methyl 3-bromo-4-morpholin-4-ylbenzoate

methyl 3-bromo-4-morpholinobenzoate | MFCD11113011 | methyl 3-bromo-4-morpholin-4-ylbenzoate

Standard CAS: 1131622-56-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1131622-56-4
Multi CAS
No
Molecular Formula
C12H14BrNO3
Molecular Weight
300.150000
Exact Mass
299.015710
SMILES
COC(=O)C1=CC(=C(C=C1)N2CCOCC2)Br
InChI
InChI=1S/C12H14BrNO3/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
LUCMWMVNYIUSOJ-UHFFFAOYSA-N
Synonyms
methyl 3-bromo-4-morpholinobenzoate MFCD11113011 methyl 3-bromo-4-morpholin-4-ylbenzoate Methyl 3-bromo-4-(morpholin-4-yl)benzoate DTXSID60661075

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
68.51
TPSA
38.77

LogP / Solubility

WLOGP
2.07
MLOGP
1.84
XLogP3
2.2
Consensus LogP
2.04
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08

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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