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CAS 135270-05-2 (2S,3S)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butane-2,3-diol molecular structure lightbox
CAS RN: 135270-05-2

(2S,3S)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butane-2,3-diol

  • Product code: SSC-043353
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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 135270-05-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

135270-05-2 / (2S,3S)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol

Standard CAS: 135270-05-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135270-05-2
Multi CAS
No
Molecular Formula
C12H13F2N3O2
Molecular Weight
269.250000
Exact Mass
269.097583
SMILES
C[C@@H]([C@@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)O
InChI
InChI=1S/C12H13F2N3O2/c1-8(18)12(19,5-17-7-15-6-16-17)10-3-2-9(13)4-11(10)14/h2-4,6-8,18-19H,5H2,1H3/t8-,12-/m0/s1
InChIKey
LSCNANBNVFQJDJ-UFBFGSQYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
61.96
TPSA
71.17

LogP / Solubility

WLOGP
0.82
MLOGP
0.73
XLogP3
0.4
Consensus LogP
0.65
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately 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)
-3.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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