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CAS 102118-19-4 3-(6-BROMO-4-OXOQUINAZOLIN-3(4H)-YL)PROPANOIC ACID molecular structure lightbox
CAS RN: 102118-19-4

3-(6-BROMO-4-OXOQUINAZOLIN-3(4H)-YL)PROPANOIC ACID

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Batchno.20250417 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS102118-19-4
  • Purity/Analytical Methods: >99.0%
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102118-19-4 / 3-(6-bromo-4-oxoquinazolin-3-yl)propanoic acid

3-(6-bromo-4-oxo-3,4-dihydroquinazolin-3-yl)propanoic acid | RefChem:493879 | 844-644-8

Standard CAS: 102118-19-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102118-19-4
Multi CAS
No
Molecular Formula
C11H9BrN2O3
Molecular Weight
297.100000
Exact Mass
295.979650
SMILES
C1=CC2=C(C=C1Br)C(=O)N(C=N2)CCC(=O)O
InChI
InChI=1S/C11H9BrN2O3/c12-7-1-2-9-8(5-7)11(17)14(6-13-9)4-3-10(15)16/h1-2,5-6H,3-4H2,(H,15,16)
InChIKey
AEZBMKGUVYPCAR-UHFFFAOYSA-N
Synonyms
3-(6-bromo-4-oxo-3,4-dihydroquinazolin-3-yl)propanoic acid RefChem:493879 844-644-8 3-(6-bromo-4-oxoquinazolin-3(4H)-yl)propanoic acid 3-(6-BROMO-4-OXOQUINAZOLIN-3-YL)PROPANOIC ACID

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.96
TPSA
72.19

LogP / Solubility

WLOGP
1.63
MLOGP
1.45
XLogP3
1.1
Consensus LogP
1.39
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
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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