CAS 1201913-82-7 TOFOGLIFLOZIN molecular structure

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CAS RN: 1201913-82-7

TOFOGLIFLOZIN

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9 package records6 with current stock1 grade group

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Batch No.	Package	Availability	Warehouse	Lead Time	Inquiry
Batchno.20250512	100mg	In stock	Shanghai, Shenzhen		Inquiry
Batchno.20260203	10mg	In stock	Shanghai		Inquiry
Batchno.20250412	1g	Out of stock			Inquiry
Batchno.20260508	250mg	Out of stock			Inquiry
Batchno.20250109	25mg	In stock	Shanghai		Inquiry
Batchno.20251030	2mg	In stock	Shanghai		Inquiry
Batchno.20260327	50mg	In stock	Shanghai		Inquiry
Batchno.20251002	5mg	In stock	Shanghai		Inquiry
Batchno.20250102	5mg / 25mg / 100mg	Out of stock		5-7 business days	Inquiry

Product code: SSC-021005

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Historical Factory Record

Historical Supply Reference

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Pack sizes on record: 0.1g
Available purity: ≥95%
Inventory rows with stock: 0
Bulk packaging: confirmed by inquiry

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Reference Pack Sizes

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Recorded sizes, purity and stock details for CAS 1201913-82-7
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
0.1g	≥95%	0 Out of Stock	Beijing	Inquiry

1201913-82-7 / (3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol;hydrate

Spiro(isobenzofuran-1(3H),2'-(2H)pyran)-3',4',5'-triol, 6-((4-ethylphenyl)methyl)-3',4',5',6'-tetrahydro-6'-(hydroxymethyl)-, hydrate (1:1), (1S,3'R,4'S,5'S,6'R)- | Spiro[isobenzofuran-1(3H),2'-[2H]pyran]-3',4',5'-triol, 6-[(4-ethylphenyl)methyl]-3',4',5',6'-tetrahydro-6'-(hydroxymethyl)-, hydrate (1:1), (1S,3'R,4'S,5'S,6'R)- | RefChem:203110

Standard CAS: 1201913-82-7 Multi CAS: Yes

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

1201913-82-7

Multi CAS

Yes

Molecular Formula

C22H28O7

Molecular Weight

404.500000

Exact Mass

404.183503

SMILES

CCC1=CC=C(C=C1)CC2=CC3=C(CO[C@@]34[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C2.O

InChI

InChI=1S/C22H26O6.H2O/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22;/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3;1H2/t18-,19-,20+,21-,22+;/m1./s1

InChIKey

ZXOCGDDVNPDRIW-NHFZGCSJSA-N

Synonyms

Spiro(isobenzofuran-1(3H),2'-(2H)pyran)-3',4',5'-triol, 6-((4-ethylphenyl)methyl)-3',4',5',6'-tetrahydro-6'-(hydroxymethyl)-, hydrate (1:1), (1S,3'R,4'S,5'S,6'R)- Spiro[isobenzofuran-1(3H),2'-[2H]pyran]-3',4',5'-triol, 6-[(4-ethylphenyl)methyl]-3',4',5',6'-tetrahydro-6'-(hydroxymethyl)-, hydrate (1:1), (1S,3'R,4'S,5'S,6'R)- RefChem:203110 894-760-8 tofogliflozin hydrate

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.45

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

105.13

TPSA

130.88

LogP / Solubility

WLOGP

0.17

MLOGP

0.18

XLogP3

0.17

Consensus LogP

0.17

Log S (ESOL)

-2.5

Class (ESOL)

Moderately soluble

Log S (Ali)

-3

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-2.91

Class (SILICOS-IT)

Moderately soluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

Yes

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-5.07

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

6.5

Safety & Transport

GHS Hazard Statements

Not Classified Reported as not meeting GHS hazard criteria by 104 of 105 companies (only 1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.