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CAS RN: 1439900-52-3
3-(Hydroxymethyl)pyrrolidin-3-ol hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251016 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1439900-52-3
- Purity/Analytical Methods: >99.0%
1439900-52-3 / 3-(hydroxymethyl)pyrrolidin-3-ol;hydrochloride
Basic Information
CAS
1439900-52-3
Multi CAS
No
Molecular Formula
C5H12ClNO2
Molecular Weight
153.610000
Exact Mass
153.055656
SMILES
C1CNCC1(CO)O.Cl
InChI
InChI=1S/C5H11NO2.ClH/c7-4-5(8)1-2-6-3-5;/h6-8H,1-4H2;1H
InChIKey
YKEQDRZCHITDDD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
36.77
TPSA
52.49
LogP / Solubility
WLOGP
-0.88
MLOGP
-0.78
XLogP3
-0.88
Consensus LogP
-0.85
Log S (ESOL)
-0.18
Class (ESOL)
Very soluble
Log S (Ali)
-0.19
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.05
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501
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