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CAS 35048-56-7 (2-OXOAZEPAN-1-YL)ACETIC ACID molecular structure lightbox
CAS RN: 35048-56-7

(2-OXOAZEPAN-1-YL)ACETIC ACID

  • Product code: SSC-141744
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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: ≥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 35048-56-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

35048-56-7 / 2-(2-oxoazepan-1-yl)acetic acid

Standard CAS: 35048-56-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
35048-56-7
Multi CAS
No
Molecular Formula
C8H13NO3
Molecular Weight
171.190000
Exact Mass
171.089543
InChI
InChI=1S/C8H13NO3/c10-7-4-2-1-3-5-9(7)6-8(11)12/h1-6H2,(H,11,12)
InChIKey
XDUKSLKUCXNKPD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.68
TPSA
57.61

LogP / Solubility

WLOGP
0.47
MLOGP
0.41
XLogP3
0.1
Consensus LogP
0.33
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.41
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)
-3.43

Drug-likeness / Medicinal Chemistry

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

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