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CAS 1213008-01-5 (2R)-2-aMino-2-(3,4-dichlorophenyl)ethanol HCl molecular structure lightbox
CAS RN: 1213008-01-5

(2R)-2-aMino-2-(3,4-dichlorophenyl)ethanol HCl

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260513 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1213008-01-5
  • Purity/Analytical Methods: >99.0%
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1213008-01-5 / (2R)-2-amino-2-(3,4-dichlorophenyl)ethanol

2-amino-2-(3,4-dichlorophenyl)ethanol | 2-amino-2-(3,4-dichlorophenyl)ethan-1-ol | MFCD12827189

Standard CAS: 1213008-01-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1213008-01-5
Multi CAS
Yes
Molecular Formula
C8H9Cl2NO
Molecular Weight
206.070000
Exact Mass
205.006119
SMILES
C1=CC(=C(C=C1[C@H](CO)N)Cl)Cl
InChI
InChI=1S/C8H9Cl2NO/c9-6-2-1-5(3-7(6)10)8(11)4-12/h1-3,8,12H,4,11H2/t8-/m0/s1
InChIKey
LXYGOSJYDNZVTO-QMMMGPOBSA-N
Synonyms
2-amino-2-(3,4-dichlorophenyl)ethanol 2-amino-2-(3,4-dichlorophenyl)ethan-1-ol MFCD12827189 Benzeneethanol, b-amino-3,4-dichloro- C8H9Cl2NO

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.48
TPSA
46.25

LogP / Solubility

WLOGP
1.99
MLOGP
1.75
XLogP3
2
Consensus LogP
1.91
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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)
-2.57

Drug-likeness / Medicinal Chemistry

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

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