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CAS 22741-52-2 3-(tert-butylamino)propane-1,2-diol molecular structure lightbox
CAS RN: 22741-52-2

3-(tert-butylamino)propane-1,2-diol

  • Product code: SSC-110848
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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 22741-52-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

22741-52-2 / 3-(tert-butylamino)propane-1,2-diol

Standard CAS: 22741-52-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22741-52-2
Multi CAS
No
Molecular Formula
C7H17NO2
Molecular Weight
147.220000
Exact Mass
147.125929
SMILES
CC(C)(C)NCC(CO)O
InChI
InChI=1S/C7H17NO2/c1-7(2,3)8-4-6(10)5-9/h6,8-10H,4-5H2,1-3H3
InChIKey
JWBMVCAZXJMSOX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
40.85
TPSA
52.49

LogP / Solubility

WLOGP
-0.27
MLOGP
-0.25
XLogP3
-0.5
Consensus LogP
-0.34
Log S (ESOL)
-0.38
Class (ESOL)
Very soluble
Log S (Ali)
-0.57
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.75
Class (SILICOS-IT)
Very 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)
-3.81

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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