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CAS 1394822-90-2 (R)-2-(1-aMino-2,2,2-trifluoroethyl)phenol hydrochloride molecular structure lightbox
CAS RN: 1394822-90-2

(R)-2-(1-aMino-2,2,2-trifluoroethyl)phenol hydrochloride

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Batchno.20250926 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1394822-90-2
  • Purity/Analytical Methods: >99.0%
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1394822-90-2 / 2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol;hydrochloride

Standard CAS: 1394822-90-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1394822-90-2
Multi CAS
No
Molecular Formula
C8H9ClF3NO
Molecular Weight
227.610000
Exact Mass
227.032476
SMILES
C1=CC=C(C(=C1)[C@H](C(F)(F)F)N)O.Cl
InChI
InChI=1S/C8H8F3NO.ClH/c9-8(10,11)7(12)5-3-1-2-4-6(5)13;/h1-4,7,13H,12H2;1H/t7-;/m1./s1
InChIKey
XJEMEBWDQLBNTM-OGFXRTJISA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.34
TPSA
46.25

LogP / Solubility

WLOGP
2.38
MLOGP
2.09
XLogP3
2.38
Consensus LogP
2.28
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS 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] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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