dimethyl({1H-pyrrolo[2,3-b]pyridin-3-ylmethyl})amine

• ChemBase ID: 61547
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: c1(c[nH]c2c1cccn2)CN(C)C
• Canonical SMILES: CN(Cc1c[nH]c2c1cccn2)C
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({1H-pyrrolo[2,3-b]pyridin-3-ylmethyl})amine
• IUPAC Traditional name: dimethyl({1H-pyrrolo[2,3-b]pyridin-3-ylmethyl})amine
• Synonyms: dimethyl({1H-pyrrolo[2,3-b]pyridin-3-ylmethyl})amine; 7-Azagramine; 3-(Dimethylaminomethyl)-1H-pyrrolo[2,3-b]pyridine; Dimethyl-(1H-pyrrolo[2,3-b]-3-pyridinylmethyl)amine; 3-(Dimethylaminomethyl)-7-azaindole; N,N-Dimethyl-1H-pyrrolo[2,3-b]pyridine-3-methanamine; 3-(Dimethylaminomethyl)-7-azaindole; 3-[(Dimethylamino)methyl]-1H-Pyrrolo[2,3-b]pyridine; 7-Azagramine; N,N-Dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-methanamine; 3-(二甲氨基甲基)-1H-吡咯并[2,3-b]吡啶; 二甲基-(1H-吡咯并[2,3-b]-3-吡啶基甲基)胺; 3-(二甲氨基甲基)-7-氮杂吲哚

Database IDs

• CAS Number: 5654-92-2
• MDL Number: MFCD01580034
• PubChem SID: 162027288
• PubChem CID: 5383549

CALCULATED PROPERTIES

• Acid pKa: 15.169474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1413832
• LogD (pH = 7.4): -0.67278266
• Log P: 1.1631942
• Molar Refractivity: 53.4829 cm^3
• Polarizability: 21.052633 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 144-149 °C; 152-157°C; 158 - 159 °C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >97%; 97%
• Empirical Formula (Hill Notation): C10H13N3

DETAILS

Sigma Aldrich - 696846

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - A797500

7-Azaindole derivative

REFERENCES

• Showell, G., et al.: Bioorg. Med. Chem., 6, 1 (1998)
• Huang, Y., et al.: Bioorg. Med. Chem. Lett., 11, 1375 (1998)