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CAS 6790-58-5 (-)-Ambroxide molecular structure lightbox
CAS RN: 6790-58-5

(-)-Ambroxide

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5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250531 1ml In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260521 100g In stock Shanghai Inquiry
Batchno.20251014 1g In stock Shanghai, Shenzhen Inquiry
Batchno.20250303 25g In stock Shanghai, Chengdu Inquiry
Batchno.20260425 5g In stock Shanghai, Shenzhen Inquiry
  • Product code: ICTA2472
  • Purity/Analytical Methods: >98.0%(GC)
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6790-58-5 / 3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran

Standard CAS: 6790-58-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
6790-58-5
Multi CAS
Yes
Molecular Formula
C16H28O
Molecular Weight
236.390000
Exact Mass
236.214016
InChI
InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3
InChIKey
YPZUZOLGGMJZJO-UHFFFAOYSA-N

Physical Properties

Melting Point
75 - 76 °C
Boiling Point
120.00 to 121.00 °C. @ 1.40 mm Hg
Physical Description
Liquid Solid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
1
H-bond acceptors
1
Molar refractivity
70.93
TPSA
9.23

LogP / Solubility

WLOGP
4.41
MLOGP
3.88
XLogP3
4.7
Consensus LogP
4.33
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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