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CAS 17091-40-6 2-isobutylaminoethanol molecular structure lightbox
CAS RN: 17091-40-6

2-isobutylaminoethanol

  • Product code: SSC-075291
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 17091-40-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

17091-40-6 / 2-(2-methylpropylamino)ethanol

Standard CAS: 17091-40-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17091-40-6
Multi CAS
No
Molecular Formula
C6H15NO
Molecular Weight
117.190000
Exact Mass
117.115364
SMILES
CC(C)CNCCO
InChI
InChI=1S/C6H15NO/c1-6(2)5-7-3-4-8/h6-8H,3-5H2,1-2H3
InChIKey
VJWZYGQIJWDACM-UHFFFAOYSA-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
34.79
TPSA
32.26

LogP / Solubility

WLOGP
0.22
MLOGP
0.19
XLogP3
0.4
Consensus LogP
0.27
Log S (ESOL)
-0.44
Class (ESOL)
Very soluble
Log S (Ali)
-0.68
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.09
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)
-3.28

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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