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CAS 100376-53-2 2-(2-AMINO-6-CHLOROPHENYL)ETHAN-1-OL molecular structure lightbox
CAS RN: 100376-53-2

2-(2-AMINO-6-CHLOROPHENYL)ETHAN-1-OL

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Batchno.20250826 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS100376-53-2
  • Purity/Analytical Methods: >99.0%
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100376-53-2 / 2-(2-amino-6-chlorophenyl)ethanol

2-(2-amino-6-chlorophenyl)ethanol | DTXSID60351904 | RefChem:250385

Standard CAS: 100376-53-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
100376-53-2
Multi CAS
Yes
Molecular Formula
C8H10ClNO
Molecular Weight
171.620000
Exact Mass
171.045092
SMILES
C1=CC(=C(C(=C1)Cl)CCO)N
InChI
InChI=1S/C8H10ClNO/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3,11H,4-5,10H2
InChIKey
PVBOKNRVNJCKRR-UHFFFAOYSA-N
Synonyms
2-(2-amino-6-chlorophenyl)ethanol DTXSID60351904 RefChem:250385 DTXCID00302970 2-(2-amino-6-chlorophenyl)ethan-1-ol

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
46.65
TPSA
46.25

LogP / Solubility

WLOGP
1.46
MLOGP
1.28
XLogP3
1.4
Consensus LogP
1.38
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
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)
-2.73

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

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