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CAS 2158-67-0 3-(3-HYDROXY-PROPYLAMINO)-PROPAN-1-OL molecular structure lightbox
CAS RN: 2158-67-0

3-(3-HYDROXY-PROPYLAMINO)-PROPAN-1-OL

  • Product code: SSC-103432
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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 2158-67-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥ 95% 0 Out of Stock Shanghai Inquiry

2158-67-0 / 3-[3-hydroxypropyl(methyl)amino]propan-1-ol

Standard CAS: 2158-67-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2158-67-0
Multi CAS
No
Molecular Formula
C7H17NO2
Molecular Weight
147.220000
Exact Mass
147.125929
SMILES
CN(CCCO)CCCO
InChI
InChI=1S/C7H17NO2/c1-8(4-2-6-9)5-3-7-10/h9-10H,2-7H2,1H3
InChIKey
PZWOAAMXFPKLPM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
40.9
TPSA
43.7

LogP / Solubility

WLOGP
-0.32
MLOGP
-0.29
XLogP3
-0.4
Consensus LogP
-0.34
Log S (ESOL)
-0.16
Class (ESOL)
Very soluble
Log S (Ali)
-0.54
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.07
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)
-3.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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