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CAS 127000-91-3 (2R,3R)-3-Amino-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol molecular structure lightbox
CAS RN: 127000-91-3

(2R,3R)-3-Amino-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260309 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS127000-91-3
  • Purity/Analytical Methods: >99.0%
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127000-91-3 / (2R,3R)-3-amino-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

Standard CAS: 127000-91-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127000-91-3
Multi CAS
No
Molecular Formula
C12H14F2N4O
Molecular Weight
268.260000
Exact Mass
268.113567
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N
InChI
InChI=1S/C12H14F2N4O/c1-8(15)12(19,5-18-7-16-6-17-18)10-3-2-9(13)4-11(10)14/h2-4,6-8,19H,5,15H2,1H3/t8-,12-/m1/s1
InChIKey
WLRHCBVCBRGQHN-PRHODGIISA-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
63.93
TPSA
76.96

LogP / Solubility

WLOGP
0.79
MLOGP
0.7
XLogP3
0.1
Consensus LogP
0.53
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-3.79

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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