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CAS 42729-56-6 1-Isopropyl-3-pyrrolidinol molecular structure lightbox
CAS RN: 42729-56-6

1-Isopropyl-3-pyrrolidinol

  • Product code: SSC-151005
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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: ≥96%
  • 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 42729-56-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥96% 0 Out of Stock Hong Kong Inquiry

42729-56-6 / 1-propan-2-ylpyrrolidin-3-ol

Standard CAS: 42729-56-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
42729-56-6
Multi CAS
No
Molecular Formula
C7H15NO
Molecular Weight
129.200000
Exact Mass
129.115364
InChI
InChI=1S/C7H15NO/c1-6(2)8-4-3-7(9)5-8/h6-7,9H,3-5H2,1-2H3
InChIKey
MYFPIRLHESHOGR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.33
TPSA
23.47

LogP / Solubility

WLOGP
0.46
MLOGP
0.4
XLogP3
0.6
Consensus LogP
0.49
Log S (ESOL)
-0.87
Class (ESOL)
Very soluble
Log S (Ali)
-0.95
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1
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)
-3.18

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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