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CAS 135782-29-5 4-(Phenylmethyl)-2-morpholinecarboxylic acid methyl ester molecular structure lightbox
CAS RN: 135782-29-5

4-(Phenylmethyl)-2-morpholinecarboxylic acid methyl ester

  • Product code: SSC-044378
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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: 1g
  • Available purity: ＞97%
  • 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 135782-29-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

135782-29-5 / methyl 4-benzylmorpholine-2-carboxylate

Standard CAS: 135782-29-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135782-29-5
Multi CAS
No
Molecular Formula
C13H17NO3
Molecular Weight
235.280000
Exact Mass
235.120843
SMILES
COC(=O)C1CN(CCO1)CC2=CC=CC=C2
InChI
InChI=1S/C13H17NO3/c1-16-13(15)12-10-14(7-8-17-12)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKey
XXHMAJMVQRTGQE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
63.48
TPSA
38.77

LogP / Solubility

WLOGP
1.06
MLOGP
0.94
XLogP3
1.3
Consensus LogP
1.1
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
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)
-3.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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