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CAS RN: 100991-92-2
1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL 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.20260406 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS100991-92-2
- Purity/Analytical Methods: >99.0%
100991-92-2 / (2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol;hydrochloride
1,4-Dideoxy-1,4-imino-D-arabinitol hydrochloride | (2R,3R,4R)-2-(Hydroxymethyl)pyrrolidin-1-ium-3,4-diol;chloride | (2R,3R,4R)-2-(HYDROXYMETHYL)PYRROLIDINE-3,4-DIOL HYDROCHLORIDE
Basic Information
CAS
100991-92-2
Multi CAS
Yes
Molecular Formula
C5H12ClNO3
Molecular Weight
169.610000
Exact Mass
169.050571
SMILES
C1[C@H]([C@@H]([C@H](N1)CO)O)O.Cl
InChI
InChI=1S/C5H11NO3.ClH/c7-2-3-5(9)4(8)1-6-3;/h3-9H,1-2H2;1H/t3-,4-,5-;/m1./s1
InChIKey
PZGVJCJRMKIVLJ-DEVUXVJFSA-N
Synonyms
1,4-Dideoxy-1,4-imino-D-arabinitol hydrochloride
(2R,3R,4R)-2-(Hydroxymethyl)pyrrolidin-1-ium-3,4-diol;chloride
(2R,3R,4R)-2-(HYDROXYMETHYL)PYRROLIDINE-3,4-DIOL HYDROCHLORIDE
(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol;hydrochloride
1,4-Dideoxy-1,4-imino-D-Arabinitol (hydrochloride)
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
4
Molar refractivity
38.14
TPSA
72.72
LogP / Solubility
WLOGP
-1.91
MLOGP
-1.68
XLogP3
-1.91
Consensus LogP
-1.83
Log S (ESOL)
0.38
Class (ESOL)
Highly soluble
Log S (Ali)
0.43
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.7
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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