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CAS 1079-71-6 1,2,3,4,5,6,7,8-OCTAHYDROANTHRACENE molecular structure lightbox
CAS RN: 1079-71-6

1,2,3,4,5,6,7,8-OCTAHYDROANTHRACENE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250528 25mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS1079-71-6
  • Purity/Analytical Methods: >99.0%
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1079-71-6 / 1,2,3,4,5,6,7,8-octahydroanthracene

1,2,3,4,5,6,7,8-Octahydroanthracene | Octahydroanthracene | sym-Octahydroanthracene

Standard CAS: 1079-71-6 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1079-71-6
Multi CAS
No
Molecular Formula
C14H18
Molecular Weight
186.290000
Exact Mass
186.140851
SMILES
C1CCC2=CC3=C(CCCC3)C=C2C1
InChI
InChI=1S/C14H18/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h9-10H,1-8H2
InChIKey
LFAYMJXHGYUQNV-UHFFFAOYSA-N
Synonyms
1,2,3,4,5,6,7,8-Octahydroanthracene Octahydroanthracene sym-Octahydroanthracene Anthracene, 1,2,3,4,5,6,7,8-octahydro- s-Octahydroanthracene

Physical Properties

Physical Description
Off-white crystalline solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.57
Molar refractivity
59.73
TPSA
0.0000

LogP / Solubility

WLOGP
3.44
MLOGP
3.03
XLogP3
4.7
Consensus LogP
3.72
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
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)
-1.41

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant Environmental Hazard
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P391, P403+P233, P405, and P501

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