CAS 5094-12-2 2-methyl-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indole (HCID 97424)

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Basic information

CAS: 5094-12-2
Standard SMILES: CN1CCc2[nH]c3ccccc3c2C1
InChIKey: FYHWPFXPFFPQRT-UHFFFAOYSA-N
Molecular formula: C12H14N2
Average molar mass: 186.25 g/mol
Monoisotopic mass: 186.11569845

Names & identifiers

Preferred name: 2-methyl-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indole
IUPAC: 2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
English name: 2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
Molecular formula: C12H14N2
Molecular weight: 186.25

Names & synonyms

2-Methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole5094-12-21H-Pyrido(4,3-b)indole, 2,3,4,5-tetrahydro-2-methyl-NSC 122300BRN 01522652,3,4,5-Tetrahydro-2-methyl-1H-pyrido(4,3-b)indoleDTXSID301989692,3,4,5-tetrahydro-2-methyl-1H-pyrido[4,3-b]indole1H-pyrido[4,3-b]indole, 2,3,4,5-tetrahydro-2-methyl-5-23-07-00328 (Beilstein Handbook Reference)2-methyl-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indoleRefChem:88023

Show more names

0/2/942-methyl-2,3,4,5-tetrahydro-1h-pyridine1,2,3,4-Tetrahydro-2-methyl-5H-pyrido[4,3-b]indole

DTXCID40121460694-857-3InChI=1/C12H14N2/c1-14-7-6-12-10(8-14)9-4-2-3-5-11(9)13-12/h2-5,13H,6-8H2,1H2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indoleMFCD004607832-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indoleCHEMBL19841353-Methyl-1,2,3,4-tetrahydro-.gamma.-carboline

Database identifiers

CAS: 5094-12-2
PubChem CID

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 19 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 216

Physicochemical properties

Melting point: 170 to · 170.0 to 174.0 °C
Boiling point: 326.4 · 326.4±32.0 °C(Predicted)
Density: 1.165 · 1.165±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 17.42 · 17.42±0.20(Predicted)
color: White to Orange to Green
λmax: 291 nm · 291nm(MeOH)(lit.)
EWG's Food Scores: 1 · 1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264b-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P403+P233-P501c
RTECS: 830000 · UV0830000
HazardClass: IRRITANT
HS Code

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

rtecs: UV0830000
hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264b-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P403+P233-P501c