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CAS 1265634-34-1 4-amino-4-methylpentanenitrile molecular structure lightbox
CAS RN: 1265634-34-1

4-amino-4-methylpentanenitrile

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250815 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1265634-34-1
  • Purity/Analytical Methods: >99.0%
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1265634-34-1 / 4-amino-4-methylpentanenitrile

Standard CAS: 1265634-34-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1265634-34-1
Multi CAS
No
Molecular Formula
C6H12N2
Molecular Weight
112.170000
Exact Mass
112.100048
SMILES
CC(C)(CCC#N)N
InChI
InChI=1S/C6H12N2/c1-6(2,8)4-3-5-7/h3-4,8H2,1-2H3
InChIKey
DTXRIRLJYYKKJN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
33.11
TPSA
49.81

LogP / Solubility

WLOGP
1.03
MLOGP
0.89
XLogP3
-0.1
Consensus LogP
0.61
Log S (ESOL)
-1.05
Class (ESOL)
Soluble
Log S (Ali)
-1.22
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
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)
-2.67

Drug-likeness / Medicinal Chemistry

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

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