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CAS 82961-77-1 3-OXO-4-(CBZ-AMINO)-BUTANOIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 82961-77-1

3-OXO-4-(CBZ-AMINO)-BUTANOIC ACID METHYL ESTER

  • Product code: SSC-190952
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 82961-77-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Hong Kong Inquiry
0.25g >97% 0 Out of Stock Shenzhen Inquiry
1g >97% 0 Out of Stock Beijing Inquiry
5g >97% 0 Out of Stock Hong Kong Inquiry

82961-77-1 / methyl 3-oxo-4-(phenylmethoxycarbonylamino)butanoate

Standard CAS: 82961-77-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
82961-77-1
Multi CAS
Yes
Molecular Formula
C13H15NO5
Molecular Weight
265.260000
Exact Mass
265.095023
InChI
InChI=1S/C13H15NO5/c1-18-12(16)7-11(15)8-14-13(17)19-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,17)
InChIKey
DGJHWQHYAQUXCK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
66.27
TPSA
81.7

LogP / Solubility

WLOGP
1.04
MLOGP
0.93
XLogP3
1.2
Consensus LogP
1.06
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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