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CAS 106910-79-6 (S)-4-Benzyl-5-oxomorpholine-3-carboxylic acid molecular structure lightbox
CAS RN: 106910-79-6

(S)-4-Benzyl-5-oxomorpholine-3-carboxylic acid

  • Product code: SSC-008400
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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, 5g, 10g, 25g
  • 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 106910-79-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Beijing Inquiry
5g >97% 0 Out of Stock Hong Kong Inquiry
10g >97% 0 Out of Stock Beijing Inquiry
25g >97% 0 Out of Stock Shenzhen Inquiry

106910-79-6 / 4-benzyl-5-oxomorpholine-3-carboxylic acid

4-Benzyl-5-oxomorpholine-3-carboxylic acid | MFCD11042914 | 4-benzyl-5-oxomorpholine-3-carboxylicacid

Standard CAS: 106910-79-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
106910-79-6
Multi CAS
Yes
Molecular Formula
C12H13NO4
Molecular Weight
235.240000
Exact Mass
235.084458
SMILES
C1C(N(C(=O)CO1)CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H13NO4/c14-11-8-17-7-10(12(15)16)13(11)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
InChIKey
LAHROJZLGLNLBT-UHFFFAOYSA-N
Synonyms
4-Benzyl-5-oxomorpholine-3-carboxylic acid MFCD11042914 4-benzyl-5-oxomorpholine-3-carboxylicacid (S)-(+)-4-Benzylmorpholin-5-one-3-carboxylic Acid 3-Morpholinecarboxylic acid, 5-oxo-4-(phenylmethyl)-, (A+/-)-

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.23
TPSA
66.84

LogP / Solubility

WLOGP
0.5
MLOGP
0.44
XLogP3
0.5
Consensus LogP
0.48
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.96
Class (SILICOS-IT)
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)
-3.8

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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