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CAS 81135-38-8 N-Methyl-(S)-valin-benzylester molecular structure lightbox
CAS RN: 81135-38-8

N-Methyl-(S)-valin-benzylester

  • Product code: SSC-189681
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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: ≥98%
  • 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 81135-38-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Hong Kong Inquiry

81135-38-8 / benzyl 3-methyl-2-(methylamino)butanoate

Standard CAS: 81135-38-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81135-38-8
Multi CAS
Yes
Molecular Formula
C13H19NO2
Molecular Weight
221.290000
Exact Mass
221.141579
InChI
InChI=1S/C13H19NO2/c1-10(2)12(14-3)13(15)16-9-11-7-5-4-6-8-11/h4-8,10,12,14H,9H2,1-3H3
InChIKey
GNXSEJASXOKTCC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.92
TPSA
38.33

LogP / Solubility

WLOGP
1.97
MLOGP
1.74
XLogP3
2.6
Consensus LogP
2.1
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.34
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67

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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