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CAS 1007-26-7 Neopentylbenzene molecular structure lightbox
CAS RN: 1007-26-7

Neopentylbenzene

  • Product code: SSC-001370
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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: 5g
  • Available purity: ＞97%
  • 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 1007-26-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

1007-26-7 / 2,2-dimethylpropylbenzene

NEOPENTYLBENZENE | Benzene, (2,2-dimethylpropyl)- | (2,2-Dimethylpropyl)benzene

Standard CAS: 1007-26-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1007-26-7
Multi CAS
No
Molecular Formula
C11H16
Molecular Weight
148.240000
Exact Mass
148.125201
SMILES
CC(C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C11H16/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKey
CJGXJKVMUHXVHL-UHFFFAOYSA-N
Synonyms
NEOPENTYLBENZENE Benzene, (2,2-dimethylpropyl)- (2,2-Dimethylpropyl)benzene Benzene, neopentyl- UNII-7MHD03E509

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
Molar refractivity
49.6
TPSA
0.0000

LogP / Solubility

WLOGP
3.28
MLOGP
2.88
XLogP3
4.3
Consensus LogP
3.49
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly 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)
-1.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

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