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CAS 27675-38-3 3-METHYL-1-NITROBUT-1-ENE molecular structure lightbox
CAS RN: 27675-38-3

3-METHYL-1-NITROBUT-1-ENE

Product Availability

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4 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251127 100mg In stock Hebei Inquiry
Batchno.20250508 1g Out of stock 5-7 business days Inquiry
Batchno.20250717 250mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250501 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS27675-38-3
  • Purity/Analytical Methods: >99.0%
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27675-38-3 / (E)-3-methyl-1-nitrobut-1-ene

Standard CAS: 27675-38-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
27675-38-3
Multi CAS
Yes
Molecular Formula
C5H9NO2
Molecular Weight
115.130000
Exact Mass
115.063329
InChI
InChI=1S/C5H9NO2/c1-5(2)3-4-6(7)8/h3-5H,1-2H3/b4-3+
InChIKey
ARGNGGCUTGQKIA-ONEGZZNKSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
30.97
TPSA
43.14

LogP / Solubility

WLOGP
1.43
MLOGP
1.25
XLogP3
1.7
Consensus LogP
1.46
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
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)
-2.41

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

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