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CAS 102568-21-8 7-broMo-3,3-diMethyl-3,4-dihydronaphthalen-1(2H)-one molecular structure lightbox
CAS RN: 102568-21-8

7-broMo-3,3-diMethyl-3,4-dihydronaphthalen-1(2H)-one

  • Product code: SSC-003816
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 102568-21-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 5 In Stock Hong Kong Inquiry
0.25g ≥97% 5 In Stock Beijing Inquiry
1g ≥97% 5 In Stock Shenzhen Inquiry
5g ≥97% 1 In Stock Hong Kong Inquiry

102568-21-8 / 7-bromo-3,3-dimethyl-2,4-dihydronaphthalen-1-one

7-Bromo-3,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one | RefChem:545733 | 991-358-5

Standard CAS: 102568-21-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102568-21-8
Multi CAS
No
Molecular Formula
C12H13BrO
Molecular Weight
253.130000
Exact Mass
252.014980
SMILES
CC1(CC2=C(C=C(C=C2)Br)C(=O)C1)C
InChI
InChI=1S/C12H13BrO/c1-12(2)6-8-3-4-9(13)5-10(8)11(14)7-12/h3-5H,6-7H2,1-2H3
InChIKey
DXANJOXASGMQTF-UHFFFAOYSA-N
Synonyms
7-Bromo-3,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one RefChem:545733 991-358-5 7-bromo-3,3-dimethyl-3,4-dihydronaphthalen-1(2H)-one MFCD24387137

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
H-bond acceptors
1
Molar refractivity
60.57
TPSA
17.07

LogP / Solubility

WLOGP
3.6
MLOGP
3.18
XLogP3
3.5
Consensus LogP
3.43
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly 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)
-1.71

Drug-likeness / Medicinal Chemistry

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