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CAS 956769-68-9 (1S,5R)-2-(TERT-BUTOXYCARBONYL)-2-AZABICYCLO[3.1.0]HEXANE-1-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 956769-68-9

(1S,5R)-2-(TERT-BUTOXYCARBONYL)-2-AZABICYCLO[3.1.0]HEXANE-1-CARBOXYLIC ACID

  • Product code: SSC-211244
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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: 0.1g, 0.25g, 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 956769-68-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Beijing Inquiry
0.25g >95% 0 Out of Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

956769-68-9 / 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid

Standard CAS: 956769-68-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
956769-68-9
Multi CAS
Yes
Molecular Formula
C11H17NO4
Molecular Weight
227.260000
Exact Mass
227.115758
InChI
InChI=1S/C11H17NO4/c1-10(2,3)16-9(15)12-5-4-7-6-11(7,12)8(13)14/h7H,4-6H2,1-3H3,(H,13,14)/t7-,11+/m1/s1
InChIKey
ALUFNEQAPCLIBB-HQJQHLMTSA-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
56.03
TPSA
66.84

LogP / Solubility

WLOGP
1.47
MLOGP
1.3
XLogP3
1.1
Consensus LogP
1.29
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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