pyren-1-amine

• ChemBase ID: 140222
• Molecular Formular: C16H11N
• Molecular Mass: 217.26524
• Monoisotopic Mass: 217.08914936
• SMILES: c1cc2ccc3ccc(c4c3c2c(c1)cc4)N
• Canonical SMILES: Nc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C16H11N/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2
• InChIKey: YZVWKHVRBDQPMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyren-1-amine
• IUPAC Traditional name: 1-pyrenamine
• Synonyms: 1-Pyrenamine; 3-Aminopyrene; 1-Aminopyrene; 1-氨基吡; 3-氨基芘; 1-氨基芘

Database IDs

• CAS Number: 1606-67-3
• EC Number: 216-521-3
• MDL Number: MFCD00004140
• Beilstein Number: 1875737
• PubChem SID: 162234466; 24891279
• PubChem CID: 15352

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4423516
• LogD (pH = 7.4): 3.45484
• Log P: 3.4550016
• Molar Refractivity: 71.423 cm^3
• Polarizability: 31.037193 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 115-117 °C(lit.); 116-119 °C; 116-119°C

Safety Information

• RTECS: UR2275000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-68
• Safety Statements: 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312; H341-H302
• GHS Precautionary statements: P280; P281-P264-P301+P312-P308+P313-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C16H11N

DETAILS

Sigma Aldrich - A77903

Packaging
1 g in glass bottle