CAS 27387-31-1 9-Methyl-1,2,3,9-tetrahydro-4H-carbazol-4-one (HCID 598875)

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Basic information

CAS: 27387-31-1
Standard SMILES: Cn1c2c(c3ccccc31)C(=O)CCC2
InChIKey: HHJUJCWZKJMCLC-UHFFFAOYSA-N
Molecular formula: C13H13NO
Average molar mass: 199.25 g/mol
Monoisotopic mass: 199.09971404

Names & identifiers

Preferred name: 9-Methyl-1,2,3,9-tetrahydro-4H-carbazol-4-one
IUPAC: 9-methyl-2,3-dihydro-1H-carbazol-4-one
English name: 1,2,3,4-Tetrahydro-9-methylcarbazol-4-one
Molecular formula: C13H13NO
Molecular weight: 199.25

Names & synonyms

27387-31-19-Methyl-1,2,3,9-tetrahydro-4H-carbazol-4-one9-Methyl-2,3,4,9-tetrahydro-1H-carbazol-4-one1,2,3,9-TETRAHYDRO-9-METHYL-4H-CARBAZOL-4-ONE4H-Carbazol-4-one, 1,2,3,9-tetrahydro-9-methyl-267IW42T7ZDTXSID30181811Ondansetron hydrochloride dihydrate specified impurity C [EP]ONDANSETRON HYDROCHLORIDE DIHYDRATE IMPURITY C [EP IMPURITY]ONDANSETRON HYDROCHLORIDE DIHYDRATE IMPURITY C (EP IMPURITY)RefChem:549430DTXCID70104302

Show more names

N-MethylcarbazoloneONDANSETRON EP IMP COndansetron Impurity C1,2,3,9-Tetrahydro-9-Methyl-4HOndansetron Related CoMpound COndansetron impurity C (PhEur)1,2,3,4-tetrahydro-4-oxocarbazolt1,2,3,9-TETRAHYDRO-4-OXO-CARBAZOLEOndansetron USP Related Compound C

Ondansetron hydrochloride dihydrate specified impurity C608-096-11,2,3,9-TETRAHYDRO-9-METHYL-4H-CARBAZOLE-4-ONE1,2,3,4-Tetrahydro-9-methylcarbazol-4-one9-methyl-2,3-dihydro-1H-carbazol-4-oneOndansetron EP Impurity CMFCD00173748Maybridge1_001957

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 22 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 15
Formal charge: 0
Complexity: 276

Physicochemical properties

Melting point: 199 to · 199.0 to 203.0 °C
Boiling point: 383.5 · 383.5±11.0 °C(Predicted)
Density: 1.21 · 1.21±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly, Heated, Sonicated)
form: solid
color: White to Light yellow
BRN: 153862 · 153862
Major Application: pharmaceutical (small molecule)
InChI: InChI=1S/C13H13NO/c1-14-10-6-3-2-5-9(10)13-11(14)7-4-8-12(13)15/h2-3,5-6H,4,7-8H2,1H3
InChIKey: HHJUJCWZKJMCLC-UHFFFAOYSA-N
SMILES: N1(C)C2=C(C=CC=C2)C2=C1CCCC2=O
CAS DataBase Reference: 27387 · 27387-31-1(CAS DataBase Reference)
FDA UNII: 267 IW42T7Z · 267IW42T7Z
UNSPSC Code: 41116107 · 41116107

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.3% (1 of 43) of reports.

Danger

H301 (93%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P273, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (93%)

Safety data

wgk: WGK 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2933998090
risk_code: 36/37/38-52/53-25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi,T
safety_code: 22-24/25-61-45
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301-H412
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 3
Precautionary statements: P264-P270-P273-P301+P310-P405-P501

Chemistry & industry

Applications · 1 item

Uses1,2,3,4-Tetrahydro-9-methylcarbazol-4-one is used in the preparation of 5-HT3 modulators useful in the treatment and prevention of 5-HT3 receptor-mediated diseases. 1,2,3,4-Tetrahydro-9-methylcarbazol-4-one is an impurity of Ondansetron (O655000).