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CAS 83890-09-9 1-Butanol, 2-(ethylamino)-, (2R)- molecular structure lightbox
CAS RN: 83890-09-9

1-Butanol, 2-(ethylamino)-, (2R)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260503 500mg Out of stock 5-7 business days Inquiry
  • Product code: LINB926525
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83890-09-9 / (2R)-2-(ethylamino)butan-1-ol

Standard CAS: 83890-09-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83890-09-9
Multi CAS
Yes
Molecular Formula
C6H15NO
Molecular Weight
117.190000
Exact Mass
117.115364
InChI
InChI=1S/C6H15NO/c1-3-6(5-8)7-4-2/h6-8H,3-5H2,1-2H3/t6-/m1/s1
InChIKey
BMTAVLCPOPFWKR-ZCFIWIBFSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
34.84
TPSA
32.26

LogP / Solubility

WLOGP
0.37
MLOGP
0.31
XLogP3
0.4
Consensus LogP
0.36
Log S (ESOL)
-0.53
Class (ESOL)
Very soluble
Log S (Ali)
-0.79
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.21
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)
-3.17

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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