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CAS 1190315-99-1 (8-bromoquinolin-4-yl)methanol molecular structure lightbox
CAS RN: 1190315-99-1

(8-bromoquinolin-4-yl)methanol

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Batchno.20260330 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1190315-99-1
  • Purity/Analytical Methods: >99.0%
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1190315-99-1 / (8-bromoquinolin-4-yl)methanol

(8-bromoquinolin-4-yl)methanol | MFCD12828255 | 4-Quinolinemethanol, 8-bromo-

Standard CAS: 1190315-99-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1190315-99-1
Multi CAS
No
Molecular Formula
C10H8BrNO
Molecular Weight
238.080000
Exact Mass
236.978930
SMILES
C1=CC2=C(C=CN=C2C(=C1)Br)CO
InChI
InChI=1S/C10H8BrNO/c11-9-3-1-2-8-7(6-13)4-5-12-10(8)9/h1-5,13H,6H2
InChIKey
FIRODXFCQOQZSE-UHFFFAOYSA-N
Synonyms
(8-bromoquinolin-4-yl)methanol MFCD12828255 4-Quinolinemethanol, 8-bromo- (8-bromo-4-quinolyl)methanol DTXSID40676541

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.37
TPSA
33.12

LogP / Solubility

WLOGP
2.49
MLOGP
2.2
XLogP3
2.2
Consensus LogP
2.3
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4

Drug-likeness / Medicinal Chemistry

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

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