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CAS 1134759-39-9 3-(Boc-aMino)-6,6-dichlorobicyclo[3.1.0]hexane-3-carboxylic Acid molecular structure lightbox
CAS RN: 1134759-39-9

3-(Boc-aMino)-6,6-dichlorobicyclo[3.1.0]hexane-3-carboxylic Acid

  • Product code: SSC-013590
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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: 0.25g
  • 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 1134759-39-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1134759-39-9 / 6,6-dichloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid

3-(Boc-amino)-6,6-dichlorobicyclo[3.1.0]hexane-3-carboxylic Acid | 3-((tert-Butoxycarbonyl)amino)-6,6-dichlorobicyclo[3.1.0]hexane-3-carboxylic acid | 6,6-dichloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid

Standard CAS: 1134759-39-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1134759-39-9
Multi CAS
No
Molecular Formula
C12H17Cl2NO4
Molecular Weight
310.170000
Exact Mass
309.053463
SMILES
CC(C)(C)OC(=O)NC1(CC2C(C1)C2(Cl)Cl)C(=O)O
InChI
InChI=1S/C12H17Cl2NO4/c1-10(2,3)19-9(18)15-11(8(16)17)4-6-7(5-11)12(6,13)14/h6-7H,4-5H2,1-3H3,(H,15,18)(H,16,17)
InChIKey
SLPFOCNLECXFIJ-UHFFFAOYSA-N
Synonyms
3-(Boc-amino)-6,6-dichlorobicyclo[3.1.0]hexane-3-carboxylic Acid 3-((tert-Butoxycarbonyl)amino)-6,6-dichlorobicyclo[3.1.0]hexane-3-carboxylic acid 6,6-dichloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid MFCD04115621 C12H17Cl2NO4

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.39
TPSA
75.63

LogP / Solubility

WLOGP
2.55
MLOGP
2.26
XLogP3
2.3
Consensus LogP
2.37
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8

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
2.5

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