3-(2-methyl-1H-imidazol-1-yl)propan-1-amine

• ChemBase ID: 143060
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: Cc1nccn1CCCN
• Canonical SMILES: Cc1nccn1CCCN
• InChI: InChI=1S/C7H13N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2-3,5,8H2,1H3
• InChIKey: NDUDHWBKFFJGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-imidazol-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(2-methylimidazol-1-yl)propan-1-amine
• Synonyms: 3-(2-Methyl-1H-imidazol-1-yl)propylamine; 1-(3-Aminopropyl)-2-methyl-1H-imidazole; 2-methyl-1h-imidazole-1-propanamine; 3-(2-methyl-1H-imidazol-1-yl)propan-1-amine; 3-(2-甲基-1H-咪唑-1-基)丙胺; 1-(3-氨丙基)-2-甲基-1H-咪唑

Database IDs

• CAS Number: 2258-21-1
• MDL Number: MFCD00272462
• PubChem SID: 162237283
• PubChem CID: 3152105

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.5742784
• LogD (pH = 7.4): -3.4463933
• Log P: -0.5355075
• Molar Refractivity: 41.1654 cm^3
• Polarizability: 15.874453 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.028 g/mL at 25 °C
• Refractive Index: n20/D 1.517
• Hydrophobicity(logP): -0.178

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 2735 8/PG 2

Product Information

• Purity: 95%; 96%; 98%
• Empirical Formula (Hill Notation): C7H13N3

DETAILS

Sigma Aldrich - 715794

Packaging
1 g in glass bottle