[email protected]
CAS 100937-53-9 1,4-dideoxy-1,4-iminoarabinitol molecular structure lightbox
CAS RN: 100937-53-9

1,4-dideoxy-1,4-iminoarabinitol

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260510 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS100937-53-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

100937-53-9 / (2S,3S,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol

1,4-Dideoxy-1,4-imino-L-arabinitol | (2S,3S,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol | Z330X18GMD

Standard CAS: 100937-53-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
100937-53-9
Multi CAS
Yes
Molecular Formula
C5H11NO3
Molecular Weight
133.150000
Exact Mass
133.073893
SMILES
C1[C@@H]([C@H]([C@@H](N1)CO)O)O
InChI
InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5-/m0/s1
InChIKey
OQEBIHBLFRADNM-YUPRTTJUSA-N
Synonyms
1,4-Dideoxy-1,4-imino-L-arabinitol (2S,3S,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol Z330X18GMD 2-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL RefChem:398878

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
4
Molar refractivity
30.89
TPSA
72.72

LogP / Solubility

WLOGP
-2.33
MLOGP
-2.06
XLogP3
-1.7
Consensus LogP
-2.03
Log S (ESOL)
0.87
Class (ESOL)
Highly soluble
Log S (Ali)
1.03
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.29
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)
-5.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us