CAS 5654-92-2 3-(Dimethylaminomethyl)-7-azaindole (HCID 5383549)

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Basic information

CAS: 5654-92-2
Standard SMILES: CN(C)Cc1c[nH]c2ncccc12
InChIKey: RFLCFQLBXWLHKX-UHFFFAOYSA-N
Molecular formula: C10H13N3
Average molar mass: 175.23 g/mol
Monoisotopic mass: 175.11094742

Names & identifiers

Preferred name: 3-(Dimethylaminomethyl)-7-azaindole
IUPAC: N,N-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine
English name: 1-(2,9-diazabicyclo[4.3.0]nona-2,4,7,10-tetraen-7-yl)-N,N-dimethyl-methanamine
Molecular formula: C10H13N3
Molecular weight: 175.23

Names & synonyms

3-(Dimethylaminomethyl)-7-azaindoleRefChem:495082623-496-65654-92-27-azagramineN,N-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamineN,N-dimethyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanamineMFCD01580034dimethyl({1H-pyrrolo[2,3-b]pyridin-3-ylmethyl})amineSCHEMBL46562CS-B0513dimethyl({1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)amine

Show more names

3-[(DiMethylaMino)Methyl]-1H-Pyrrolo[2,3-b]pyridineN,N-DiMethyl-1H-pyrrolo[2,3-b]pyridine-3-MethanaMine1H-Pyrrolo[2,3-b]pyridine-3-methanamine, N,N-dimethyl-7-Azagramine, 3-(Dimethylaminomethyl)-1H-pyrrolo[2,3-b]pyridine, Dimethyl-(1H-pyrrolo[2,3-b]-3-pyridinylmethyl)amine

N,N-Dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-methanamine1-(2,9-diazabicyclo[4.3.0]nona-2,4,7,10-tetraen-7-yl)-N,N-dimethyl-methanamine3-dimethylaminomethyl- 1H-pyrrolo[2,3-b]pyridinedimethyl-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-amineDIMETHYL-(1H-PYRROLO[2,3-B]-3-PYRIDINYLMETHYL)AMINENSC173968SCHEMBL27081663DTXSID10419386

Database identifiers

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 31.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 170

Physicochemical properties

Melting point: 144 · 144-149 °C
Boiling point: 361.5 · 361.5±34.0 °C(Predicted)
Density: 1.13 · 1.13±0.1 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 9.14 · 9.14±0.28(Predicted)
color: Pale Yellow to Yellow
InChI: InChI=1S/C10H13N3/c1-13(2)7-8-6-12-10-9(8)4-3-5-11-10/h3-6H,7H2,1-2H3,(H,11,12)
InChIKey: RFLCFQLBXWLHKX-UHFFFAOYSA-N
SMILES: C12NC=C(CN(C)C)C1=CC=CN=2
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H315-H318-H335
Precautionary statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.