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CAS 1524245-55-3 Benzenemethanol, 4-amino-3-fluoro-α,α-dimethyl- molecular structure lightbox
CAS RN: 1524245-55-3

Benzenemethanol, 4-amino-3-fluoro-α,α-dimethyl-

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Batchno.20250605 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1524245-55-3
  • Purity/Analytical Methods: >99.0%
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1524245-55-3 / 2-(4-amino-3-fluorophenyl)propan-2-ol

Standard CAS: 1524245-55-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1524245-55-3
Multi CAS
No
Molecular Formula
C9H12FNO
Molecular Weight
169.200000
Exact Mass
169.090292
SMILES
CC(C)(C1=CC(=C(C=C1)N)F)O
InChI
InChI=1S/C9H12FNO/c1-9(2,12)6-3-4-8(11)7(10)5-6/h3-5,12H,11H2,1-2H3
InChIKey
CVJLIVXYYCBSCF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
46.06
TPSA
46.25

LogP / Solubility

WLOGP
1.64
MLOGP
1.44
XLogP3
1
Consensus LogP
1.36
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
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)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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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