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CAS 171082-32-9 2-(3-cyano-4,5,5-trimethyl-5H-furan-2-ylidene)malononitrile molecular structure lightbox
CAS RN: 171082-32-9

2-(3-cyano-4,5,5-trimethyl-5H-furan-2-ylidene)malononitrile

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251029 100mg In stock Shanghai, Tianjin Inquiry
Batchno.20250727 1g In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20250901 250mg In stock Shanghai, Shenzhen Inquiry
Batchno.20250529 5g In stock Shanghai, Shenzhen, Tianjin Inquiry
  • Product code: starshine_CAS171082-32-9
  • Purity/Analytical Methods: >99.0%
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171082-32-9 / 2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile

Standard CAS: 171082-32-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
171082-32-9
Multi CAS
No
Molecular Formula
C11H9N3O
Molecular Weight
199.210000
Exact Mass
199.074562
SMILES
CC1=C(C(=C(C#N)C#N)OC1(C)C)C#N
InChI
InChI=1S/C11H9N3O/c1-7-9(6-14)10(8(4-12)5-13)15-11(7,2)3/h1-3H3
InChIKey
FLMBQNOAWLPZPJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.36
H-bond acceptors
4
Molar refractivity
51.73
TPSA
80.6

LogP / Solubility

WLOGP
1.94
MLOGP
1.7
XLogP3
0.4
Consensus LogP
1.35
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): 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, P321, P330, P332+P317, P337+P317, P362+P364, and P501

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