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CAS 1279894-35-7 2-(tert-butoxycarbonyl)-2-azabicyclo[2.1.1]hexane-5-carboxylic acid molecular structure lightbox
CAS RN: 1279894-35-7

2-(tert-butoxycarbonyl)-2-azabicyclo[2.1.1]hexane-5-carboxylic acid

  • Product code: SSC-035370
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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, 10g
  • Available purity: >97%
  • Inventory rows with stock: 8
  • 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 1279894-35-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 1 In Stock Hong Kong Inquiry
0.1g >97% 1 In Stock Shenzhen Inquiry
0.25g -- 1 In Stock Shenzhen Inquiry
0.25g >97% 1 In Stock Shenzhen Inquiry
1g -- 1 In Stock Beijing Inquiry
1g >97% 1 In Stock Shanghai Inquiry
5g -- 1 In Stock Beijing Inquiry
5g >97% 1 In Stock Shenzhen Inquiry
10g -- 0 Out of Stock Hong Kong Inquiry
10g >97% 0 Out of Stock Beijing Inquiry

1279894-35-7 / 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid

Standard CAS: 1279894-35-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1279894-35-7
Multi CAS
No
Molecular Formula
C11H17NO4
Molecular Weight
227.260000
Exact Mass
227.115758
SMILES
CC(C)(C)OC(=O)N1CC2CC1C2C(=O)O
InChI
InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-5-6-4-7(12)8(6)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)
InChIKey
VGONMHFNYUTBCO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.82
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.96
TPSA
66.84

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
0.9
Consensus LogP
1.13
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
Class (SILICOS-IT)
Moderately 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)
-3.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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