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CAS 2421-02-5 TRIBUTANOLAMINE molecular structure lightbox
CAS RN: 2421-02-5

TRIBUTANOLAMINE

  • Product code: SSC-118256
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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: 5g
  • 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 2421-02-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

2421-02-5 / 1-[bis(2-hydroxybutyl)amino]butan-2-ol

Standard CAS: 2421-02-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2421-02-5
Multi CAS
No
Molecular Formula
C12H27NO3
Molecular Weight
233.350000
Exact Mass
233.199094
SMILES
CCC(CN(CC(CC)O)CC(CC)O)O
InChI
InChI=1S/C12H27NO3/c1-4-10(14)7-13(8-11(15)5-2)9-12(16)6-3/h10-12,14-16H,4-9H2,1-3H3
InChIKey
BFIAIMMAHAIVFT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
1
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
3
Molar refractivity
65.33
TPSA
63.93

LogP / Solubility

WLOGP
0.6
MLOGP
0.53
XLogP3
1.1
Consensus LogP
0.74
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.76
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)
-3.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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