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CAS 176027-90-0 Bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-amino-, (1R,2R,5S,6R)-rel- (9CI) molecular structure lightbox
CAS RN: 176027-90-0

Bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-amino-, (1R,2R,5S,6R)-rel- (9CI)

  • Product code: SSC-077164
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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 176027-90-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

176027-90-0 / (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

Standard CAS: 176027-90-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
176027-90-0
Multi CAS
No
Molecular Formula
C8H11NO4
Molecular Weight
185.180000
Exact Mass
185.068808
SMILES
C1C[C@]([C@H]2[C@@H]1[C@@H]2C(=O)O)(C(=O)O)N
InChI
InChI=1S/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/t3-,4-,5-,8-/m0/s1
InChIKey
VTAARTQTOOYTES-RGDLXGNYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
41.89
TPSA
100.62

LogP / Solubility

WLOGP
-0.49
MLOGP
-0.43
XLogP3
-3.2
Consensus LogP
-1.37
Log S (ESOL)
-0.55
Class (ESOL)
Very soluble
Log S (Ali)
-0.72
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.7
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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