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CAS 120511-72-0 2,2′-(5-Methyl-1,3-phenylene)bis(2-methylpropanenitrile) molecular structure lightbox
CAS RN: 120511-72-0

2,2′-(5-Methyl-1,3-phenylene)bis(2-methylpropanenitrile)

Product Availability

Choose a grade to view its available package options.

6 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250602 100g In stock Inquiry
Batchno.20251006 1g In stock Inquiry
Batchno.20250824 250mg In stock Inquiry
Batchno.20250130 25g In stock Inquiry
Batchno.20251024 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260224 250mg / 5g / 25g / 100g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: SSC-021543
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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: 25g
  • 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 120511-72-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

120511-72-0 / 2-[3-(2-cyanopropan-2-yl)-5-methylphenyl]-2-methylpropanenitrile

2,2'-(5-Methyl-1,3-phenylene)bis(2-methylpropanenitrile) | 3,5-Bis(2-cyanoprop-2-yl)toluene | 3E89N64V9Z

Standard CAS: 120511-72-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
120511-72-0
Multi CAS
No
Molecular Formula
C15H18N2
Molecular Weight
226.320000
Exact Mass
226.146999
SMILES
CC1=CC(=CC(=C1)C(C)(C)C#N)C(C)(C)C#N
InChI
InChI=1S/C15H18N2/c1-11-6-12(14(2,3)9-16)8-13(7-11)15(4,5)10-17/h6-8H,1-5H3
InChIKey
SJECEXNMZXMXNE-UHFFFAOYSA-N
Synonyms
2,2'-(5-Methyl-1,3-phenylene)bis(2-methylpropanenitrile) 3,5-Bis(2-cyanoprop-2-yl)toluene 3E89N64V9Z 2,2'-(5-Methyl-1,3-phenylene)di(2-methylpropionitrile) Anastrozole impurity H [EP]

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
68.46
TPSA
47.58

LogP / Solubility

WLOGP
3.6
MLOGP
3.17
XLogP3
3.5
Consensus LogP
3.42
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly 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)
-1.55

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger Warning
GHS Hazard Statements
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H360 (16.7%): May damage fertility or the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, and P501

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