[email protected]
CAS 118-08-1 (-)-BETA-HYDRASTINE molecular structure lightbox
CAS RN: 118-08-1

(-)-BETA-HYDRASTINE

Product Availability

Choose a grade to view its available package options.

5 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251206 10mg Out of stock Inquiry
Batchno.20260219 1mg Out of stock Inquiry
Batchno.20250308 25mg Out of stock Inquiry
Batchno.20251007 50mg Out of stock Inquiry
Batchno.20250327 5mg Out of stock Inquiry
  • Product code: starshine_CAS118-08-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

118-08-1 / (3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one

1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [S-(R*,S*)]- | 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (S-(R*,S*))- | RefChem:408854

Standard CAS: 118-08-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118-08-1
Multi CAS
Yes
Molecular Formula
C21H21NO6
Molecular Weight
383.400000
Exact Mass
383.136887
SMILES
CN1CCC2=CC3=C(C=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3
InChI
InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1
InChIKey
JZUTXVTYJDCMDU-MOPGFXCFSA-N
Synonyms
1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [S-(R*,S*)]- 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (S-(R*,S*))- RefChem:408854 (+/-)-beta-Hydrastine 6,7-Dimethoxy-3-(6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-benzofuran-1(3H)-one

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
99.34
TPSA
66.46

LogP / Solubility

WLOGP
2.87
MLOGP
2.55
XLogP3
2.7
Consensus LogP
2.71
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
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)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (97.5%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (97.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

Customers Also Viewed

Get In Touch

Contact Us