CAS RN: 1021076-35-6
6-bromo-3-methyl-2,3-dihydro-1H-inden-1-one
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1021076-35-6
- Purity/Analytical Methods: >99.0%
1021076-35-6 / 6-bromo-3-methyl-2,3-dihydroinden-1-one
6-Bromo-3-methyl-2,3-dihydro-1h-inden-1-one | RefChem:540930 | 855-868-0
Basic Information
CAS
1021076-35-6
Multi CAS
No
Molecular Formula
C10H9BrO
Molecular Weight
225.080000
Exact Mass
223.983680
SMILES
CC1CC(=O)C2=C1C=CC(=C2)Br
InChI
InChI=1S/C10H9BrO/c1-6-4-10(12)9-5-7(11)2-3-8(6)9/h2-3,5-6H,4H2,1H3
InChIKey
SUESWTUMKHXKRB-UHFFFAOYSA-N
Synonyms
6-Bromo-3-methyl-2,3-dihydro-1h-inden-1-one
RefChem:540930
855-868-0
MFCD11149277
6-BROMO-3-METHYL-2,3-DIHYDROINDEN-1-ONE
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
1
Molar refractivity
51.5
TPSA
17.07
LogP / Solubility
WLOGP
3.14
MLOGP
2.77
XLogP3
2.7
Consensus LogP
2.87
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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