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CAS 7068-83-9 METHYLBUTYLNITROSAMINE molecular structure lightbox
CAS RN: 7068-83-9

METHYLBUTYLNITROSAMINE

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Batchno.20260411 1ml In stock Shanghai Inquiry
  • Product code: starshine_CAS7068-83-9
  • Purity/Analytical Methods: >99.0%
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7068-83-9 / N-butyl-N-methylnitrous amide

Standard CAS: 7068-83-9 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
7068-83-9
Multi CAS
No
Molecular Formula
C5H12N2O
Molecular Weight
116.160000
Exact Mass
116.094963
InChI
InChI=1S/C5H12N2O/c1-3-4-5-7(2)6-8/h3-5H2,1-2H3
InChIKey
PKTSCJXWLVREKX-UHFFFAOYSA-N

Physical Properties

Boiling Point
193.6 °C
Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
33.33
TPSA
32.67

LogP / Solubility

WLOGP
1.4
MLOGP
1.22
XLogP3
1.4
Consensus LogP
1.34
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
Class (SILICOS-IT)
Moderately 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)
-2.43

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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