CAS 608-05-9 5-Methylisatin (HCID 11840)

Names & identifiers

Preferred name: 5-Methylisatin
IUPAC: 5-methyl-1H-indole-2,3-dione
English name: 5-Methylisatin
Molecular formula: C9H7NO2
Molecular weight: 161.16

Names & synonyms

5-Methylisatin608-05-95-Methyl-1H-indole-2,3-dione1H-Indole-2,3-dione, 5-methyl-INDOLE-2,3-DIONE, 5-METHYL-Isatin, 5-methyl-AK8XAB7PS8NSC-9398DTXSID00209637RefChem:537288DTXCID50132128210-152-1

Show more names

NSC 9398AURORA 1898AKOS AU36-M1215-methyl-isatip-MethylisatinAKOS BBS-00000995BUTTPARK 34\07-895-Methylisatin>

5-Methylindoline-2,3-dione5-Methylindole-2,3-dione5-Methyl-2,3-indolinedioneMFCD000057215-Methyl-2,3-Dihydro-1H-Indole-2,3-Dione5-Methyl-indole-2,3-dione5-methyl-1H-benzo[d]azolidine-2,3-dione5-Methylindole-2,3(1H)-dione

Database identifiers

CAS: 608-05-9
PubChem CID: 11840
DTXSID: DTXSID00209637
ChEMBL: CHEMBL118883
UNII: AK8XAB7PS8
EC Number: 210-152-1
Nikkaji: J40.166H

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 46.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 237

Physicochemical properties

Melting point: 180 °C · 180 °C (dec.) (lit.)
Density: 1.301 · 1.301±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: 25 mg/mL, · methanol: soluble25mg/mL, clear to slightly hazy, orange to red
pka: 10.42 · 10.42±0.20(Predicted)
form: crystalline
color: orange
BRN: 123738 · 123738
InChI: InChI=1S/C9H7NO2/c1-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12)
InChIKey: VAJCSPZKMVQIAP-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(C)C=C2)C(=O)C1=O
CAS DataBase Reference: 608 · 608-05-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 8 XAB7PS8 · AK8XAB7PS8
NIST Chemistry Reference: 5 · 5-Methyl-2,3-indolinedione(608-05-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-24/25-36-26
WGK Germany: 3 · 3
RTECS: 7939300 · NL7939300
HazardClass: IRRITANT
HS Code: 29337900 · 29337900
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
rtecs: NL7939300
hs_code: 29337900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25-36-26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications · 3 items

UsesReactant for preparation of:Antimycobacterial agentsPromoters of central nervous system (CNS) depression in miceInhibitors of TAK1 kinaseAnti-human immunodeficiency virus (HIV) agentPotent herpes simplex virus (HSV) inhibitorsAntimicrobial agentsIKKβ inhibitorsPotential drug to combat human immunodeficiency virus-tuberculosis (HIV-TB) coinfectionCyclooxygenase 1/2 (COX-1/2) and 5-lipoxygenase (5-LOX) inhibitorsAntibacterial and anticancer agents

UsesReactant for preparation of:• ;Antimycobacterial agents1• ;Promoters of central nervous system (CNS) depression in mice2• ;Inhibitors of TAK1 kinase3• ;Anti-human immunodeficiency virus (HIV) agent4• ;Potent herpes simplex virus (HSV) inhibitors5• ;Antimicrobial agents6• ;IKKβ inhibitors7• ;Potential drug to combat human immunodeficiency virus-tuberculosis (HIV-TB) coinfection8• ;Cyclooxygenase 1/2 (COX-1/2) and 5-lipoxygenase (5-LOX) inhibitors9• ;Antibacterial and anticancer agents

General Description5-Methylisatin is an inhibitor of atrial natriuretic peptide (ANP) receptor coupled with guanylyl cyclase (GC).

Upstream & downstream products

Downstream products

2,4(1H,3H)-Quinazolinedione, 6-methyl-2-Amino-5-methylbenzamide 2-Amino-5-Methyl-Benzonitrile 2-(2-Furyl)-6-methylquinoline-4-carboxylic acid 6-Methyl-2-thien-2-ylquinoline-4-carboxylic acid 2,3-Benzofurandione, 5-methyl-Benzenamine, 2-(1H-benzimidazol-2-yl)-4-methyl-CHEMBRDG-BB 9071062 6-Methyl-2-(4-methylphenyl)quinoline-4-carboxylicacid 3,3-Difluoro-5-methyl-1,3-dihydro-indol-2-one

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

苏州启航生物科技有限公司18151111370 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

河北创海生物科技有限公司+86-86-13131129325 · [email protected]

武汉科美沃化工有限公司+86-2785736489 +8618171418573 · [email protected]

Related reactions

90 records

New reaction record

HRID 6359As reactantuspto-grants-1993_09

HRID 24368As reactantuspto-grants-2005_02

HRID 24545As reactantuspto-grants-2005_02

HRID 91122As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 102044As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 140227As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 231650As reactantuspto-grants-1989_07

HRID 249689As reactantuspto-grants-2011_01

Compound notes

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Basic information