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CAS 22526-47-2 (S)-(+)-3,3-Dimethyl-2-butylamine molecular structure lightbox
CAS RN: 22526-47-2

(S)-(+)-3,3-Dimethyl-2-butylamine

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4 package records4 with current stock3 grade groups
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Batchno.20260501 1g In stock Inquiry
Batchno.20251213 5g In stock Inquiry
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  • Product code: starshine_CAS22526-47-2
  • Purity/Analytical Methods: >99.0%
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22526-47-2 / 3,3-dimethylbutan-2-amine

Standard CAS: 22526-47-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22526-47-2
Multi CAS
No
Molecular Formula
C6H15N
Molecular Weight
101.190000
Exact Mass
101.120449
SMILES
CC(C(C)(C)C)N
InChI
InChI=1S/C6H15N/c1-5(7)6(2,3)4/h5H,7H2,1-4H3
InChIKey
DXSUORGKJZADET-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
33.1
TPSA
26.02

LogP / Solubility

WLOGP
1.38
MLOGP
1.2
XLogP3
1.4
Consensus LogP
1.33
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
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)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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