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CAS 10097-84-4 Rotundine molecular structure lightbox
CAS RN: 10097-84-4

Rotundine

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251021 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Guangdong Inquiry
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Batchno.20250520 100mg In stock Shanghai, Shandong, Guangdong Inquiry
Batchno.20250116 20mg In stock Shanghai, Guangdong, Chongqing Inquiry
Batchno.20251123 500mg In stock Shanghai, Shandong, Hebei Inquiry
  • Product code: starshine_CAS10097-84-4
  • Purity/Analytical Methods: >99.0%
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10097-84-4 / 2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

Rotundine | RefChem:930904 | ROTUNDINUM

Standard CAS: 10097-84-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10097-84-4
Multi CAS
Yes
Molecular Formula
C21H25NO4
Molecular Weight
355.400000
Exact Mass
355.178358
SMILES
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC
InChI
InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3
InChIKey
AEQDJSLRWYMAQI-UHFFFAOYSA-N
Synonyms
Rotundine RefChem:930904 ROTUNDINUM Hyndarin 2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
99.65
TPSA
40.16

LogP / Solubility

WLOGP
3.38
MLOGP
2.99
XLogP3
3.2
Consensus LogP
3.19
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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