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CAS 10129-56-3 ALPHA-(TRICHLOROMETHYL)-4-PYRIDINEETHANOL molecular structure lightbox
CAS RN: 10129-56-3

ALPHA-(TRICHLOROMETHYL)-4-PYRIDINEETHANOL

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260316 10mg / 25mg / 50mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS10129-56-3
  • Purity/Analytical Methods: >99.0%
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10129-56-3 / 1,1,1-trichloro-3-pyridin-4-ylpropan-2-ol

alpha-(Trichloromethyl)-4-pyridineethanol | PETCM cpd | RefChem:172116

Standard CAS: 10129-56-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10129-56-3
Multi CAS
Yes
Molecular Formula
C8H8Cl3NO
Molecular Weight
240.500000
Exact Mass
238.967147
SMILES
C1=CN=CC=C1CC(C(Cl)(Cl)Cl)O
InChI
InChI=1S/C8H8Cl3NO/c9-8(10,11)7(13)5-6-1-3-12-4-2-6/h1-4,7,13H,5H2
InChIKey
NGTDJJKTGRNNAU-UHFFFAOYSA-N
Synonyms
alpha-(Trichloromethyl)-4-pyridineethanol PETCM cpd RefChem:172116 PETCM 1,1,1-trichloro-3-(pyridin-4-yl)propan-2-ol

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.24
TPSA
33.12

LogP / Solubility

WLOGP
2.36
MLOGP
2.08
XLogP3
2.3
Consensus LogP
2.25
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly 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)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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