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CAS 123637-97-8 RARECHEM AL BD 0885 molecular structure lightbox
CAS RN: 123637-97-8

RARECHEM AL BD 0885

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251127 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS123637-97-8
  • Purity/Analytical Methods: >99.0%
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123637-97-8 / (2-chloro-6-methylquinolin-3-yl)methanol

Standard CAS: 123637-97-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
123637-97-8
Multi CAS
No
Molecular Formula
C11H10ClNO
Molecular Weight
207.650000
Exact Mass
207.045092
SMILES
CC1=CC2=CC(=C(N=C2C=C1)Cl)CO
InChI
InChI=1S/C11H10ClNO/c1-7-2-3-10-8(4-7)5-9(6-14)11(12)13-10/h2-5,14H,6H2,1H3
InChIKey
JYQVWLZEYAYKHI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.41
TPSA
33.12

LogP / Solubility

WLOGP
2.69
MLOGP
2.37
XLogP3
2.6
Consensus LogP
2.55
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501

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