CAS 68367-52-2|Sorbinil|@sorbinil|Sorbinil|(4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2',5'-dione|(4S)-6-Fluoro-2,3-dihydro-spiro[4H-1-benzopyran-4,4′-imidazolidine]-2′,5′-di...

Molecular Formula

C₁₁H₉FN₂O₃

Molecular Mass

236.1991632

Exact Mass

236.05972038

InChI

InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1

InChIKey

LXANPKRCLVQAOG-NSHDSACASA-N

Canonic Smiles

Fc1cc2[C@]3(CCOc2cc1)NC(=O)NC3=O

Isomeric Smiles

c1(F)ccc2OCC[C@@]3(C(=O)NC(=O)N3)c2c1

JChem

Acid pKa

9.147243

H Acceptors

H Donor

LogD (pH = 5.5)

0.4355356

LogD (pH = 7.4)

0.42801753

Log P

0.43563235

Molar Refractivity

54.9447

Polarizability

21.004667

Polar Surface Area

67.43

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

0.59

LOG S

-1.95

Solubility (Water)

2.63e+00 g/l

Commercial Catalog

Sigma Aldrich

S7701

Synonyms

Sorbinil(+)-(4S)-6-Fluorospiro[chroman-4,4′-imidazolidine]-2′,5′-dioneCP 45634Sorbinil(4S)-6-Fluoro-2,3-dihydro-spiro[4H-1-benzopyran-4,4′-imidazolidine]-2′,5′-dione

IUPAC Traditional name

@sorbinil sorbinil

IUPAC name

(4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2',5'-dione

MDL Number

MFCD00867380

CAS Number

68367-52-2

PubChem SID

46504981160965885

Product Information

Empirical Formula (Hill Notation)

C11H9FN2O3

Purity

≥98% (HPLC)

Safety Information

MSDS Link

Download link

GHS Hazard statements

H302

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

European Hazard Symbols

Harmful (Xn)

Risk Statements

GHS Signal Word

Warning

German water hazard class

Storage Temperature

2-8°C

Physical Property

Optical Rotation

[α]/D +50 to +60°, c = 1 in methanol

Solubility

DMSO: ≥20 mg/mL

Apperance

white to off-white powder

No Data Available

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No Data Available

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DrugBank

DB02712

Drug information: experimental

Sigma Aldrich

S7701

Biochem/physiol Actions
Sorbinil is an inhibitor of Aldose Reductase (AR). AR family members AKR1B1 and AKR1B10 have additionally been shown to play roles in inflammation and cancer.

No Data Available

Click here to submit data

Commercial Catalog

Sigma Aldrich

S7701

Synonyms

Sorbinil(+)-(4S)-6-Fluorospiro[chroman-4,4′-imidazolidine]-2′,5′-dioneCP 45634Sorbinil(4S)-6-Fluoro-2,3-dihydro-spiro[4H-1-benzopyran-4,4′-imidazolidine]-2′,5′-dione

IUPAC Traditional name

@sorbinil sorbinil

IUPAC name

(4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2',5'-dione

MDL Number

MFCD00867380

CAS Number

68367-52-2

PubChem SID

46504981160965885

Product Information

Empirical Formula (Hill Notation)

C11H9FN2O3

Purity

≥98% (HPLC)

Safety Information

MSDS Link

Download link

GHS Hazard statements

H302

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

European Hazard Symbols

Harmful (Xn)

Risk Statements

GHS Signal Word

Warning

German water hazard class

Storage Temperature

2-8°C

Physical Property

Optical Rotation

[α]/D +50 to +60°, c = 1 in methanol

Solubility

DMSO: ≥20 mg/mL

Apperance

white to off-white powder

DrugBank

DB02712

Drug information: experimental

Sigma Aldrich

S7701

Biochem/physiol Actions
Sorbinil is an inhibitor of Aldose Reductase (AR). AR family members AKR1B1 and AKR1B10 have additionally been shown to play roles in inflammation and cancer.

No Data Available

Click here to submit data

Molecule

ID:2434