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CAS 115913-30-9 Ethanone, 1,1-bicyclo[1.1.1]pentane-1,3-diylbis- (9CI) molecular structure lightbox
CAS RN: 115913-30-9

Ethanone, 1,1-bicyclo[1.1.1]pentane-1,3-diylbis- (9CI)

  • Product code: SSC-015709
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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: 1g, 0.1g, 0.25g, 5g, 10g, 25g
  • Available purity: >97%
  • Inventory rows with stock: 1
  • 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 115913-30-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Shenzhen Inquiry
0.1g >97% 0 Out of Stock Beijing Inquiry
0.25g >97% 0 Out of Stock Beijing Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry
10g >97% 0 Out of Stock Hong Kong Inquiry
25g >97% 0 Out of Stock Shanghai Inquiry

115913-30-9 / 1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)ethanone

1,1'-(bicyclo[1.1.1]pentane-1,3-diyl)diethanone | 1,1'-(Bicyclo(1.1.1)pentane-1,3-diyl)diethanone | RefChem:409086

Standard CAS: 115913-30-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115913-30-9
Multi CAS
No
Molecular Formula
C9H12O2
Molecular Weight
152.190000
Exact Mass
152.083730
SMILES
CC(=O)C12CC(C1)(C2)C(=O)C
InChI
InChI=1S/C9H12O2/c1-6(10)8-3-9(4-8,5-8)7(2)11/h3-5H2,1-2H3
InChIKey
VBZKYGFCGJCPCT-UHFFFAOYSA-N
Synonyms
1,1'-(bicyclo[1.1.1]pentane-1,3-diyl)diethanone 1,1'-(Bicyclo(1.1.1)pentane-1,3-diyl)diethanone RefChem:409086 829-012-1 1-(3-Acetyl-1-Bicyclo[1.1.1]Pentanyl)Ethanone

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
40.08
TPSA
34.14

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
-0.1
Consensus LogP
0.8
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
Class (SILICOS-IT)
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)
-2.7

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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