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CAS 1159977-03-3 2-Amino-5,6-dichloro-3(4H)-quinazoline Acetic Acid(Anagrelide Impurity B) molecular structure lightbox
CAS RN: 1159977-03-3

2-Amino-5,6-dichloro-3(4H)-quinazoline Acetic Acid(Anagrelide Impurity B)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250528 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1159977-03-3
  • Purity/Analytical Methods: >99.0%
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1159977-03-3 / 2-(2-amino-5,6-dichloro-4H-quinazolin-3-yl)acetic acid

UNII-03TUA9L576 | (2-Amino-5,6-dichloroquinazolin-3(4H)-yl)acetic acid | 03TUA9L576

Standard CAS: 1159977-03-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1159977-03-3
Multi CAS
Yes
Molecular Formula
C10H9Cl2N3O2
Molecular Weight
274.100000
Exact Mass
273.007182
SMILES
C1C2=C(C=CC(=C2Cl)Cl)N=C(N1CC(=O)O)N
InChI
InChI=1S/C10H9Cl2N3O2/c11-6-1-2-7-5(9(6)12)3-15(4-8(16)17)10(13)14-7/h1-2H,3-4H2,(H2,13,14)(H,16,17)
InChIKey
LXLOZUWWCLJYGV-UHFFFAOYSA-N
Synonyms
UNII-03TUA9L576 (2-Amino-5,6-dichloroquinazolin-3(4H)-yl)acetic acid 03TUA9L576 DTXSID90151252 Acetic acid, (2-amino-5,6-dichloroquinolin-3(4H)-yl)-

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
65.79
TPSA
78.92

LogP / Solubility

WLOGP
1.84
MLOGP
1.63
XLogP3
1.2
Consensus LogP
1.56
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.09

Drug-likeness / Medicinal Chemistry

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

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