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CAS 871357-91-4 (1R,2R,3S,4S)-3-(tert-Butoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid molecular structure lightbox
CAS RN: 871357-91-4

(1R,2R,3S,4S)-3-(tert-Butoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

  • Product code: SSC-196762
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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
  • Available purity: >97%
  • Inventory rows with stock: 6
  • 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 871357-91-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 2 In Stock Hong Kong Inquiry
0.1g >97% 2 In Stock Shenzhen Inquiry
0.25g -- 2 In Stock Beijing Inquiry
0.25g >97% 2 In Stock Shenzhen Inquiry
1g -- 2 In Stock Shenzhen Inquiry
1g >97% 2 In Stock Shanghai Inquiry

871357-91-4 / 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Standard CAS: 871357-91-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
871357-91-4
Multi CAS
Yes
Molecular Formula
C13H19NO4
Molecular Weight
253.290000
Exact Mass
253.131408
InChI
InChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-10-8-5-4-7(6-8)9(10)11(15)16/h4-5,7-10H,6H2,1-3H3,(H,14,17)(H,15,16)/t7-,8+,9+,10-/m0/s1
InChIKey
ZPMJBHUNSHDFPT-JLIMGVALSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.69
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
65.02
TPSA
75.63

LogP / Solubility

WLOGP
1.79
MLOGP
1.58
XLogP3
1.9
Consensus LogP
1.76
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3

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
5.5

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