pyren-1-ylmethanamine hydrochloride

• ChemBase ID: 148293
• Molecular Formular: C17H14ClN
• Molecular Mass: 267.75276
• Monoisotopic Mass: 267.08147713
• SMILES: c1cc2ccc3ccc(c4c3c2c(c1)cc4)CN.Cl
• Canonical SMILES: NCc1ccc2c3c1ccc1c3c(cc2)ccc1.Cl
• InChI: InChI=1S/C17H13N.ClH/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12;/h1-9H,10,18H2;1H
• InChIKey: RGNMXKKNDSHTFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyren-1-ylmethanamine hydrochloride
• IUPAC Traditional name: pyren-1-ylmethanamine hydrochloride
• Synonyms: 1-Pyrenemethylamine hydrochloride; 1-芘甲胺 盐酸盐

Database IDs

• CAS Number: 93324-65-3
• MDL Number: MFCD00192425
• PubChem SID: 162242469; 24865033
• PubChem CID: 11601427

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.40843713
• LogD (pH = 7.4): 1.2224629
• Log P: 3.4096959
• Molar Refractivity: 75.196 cm^3
• Polarizability: 33.31641 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C17H13N · HCl

DETAILS

Sigma Aldrich - 401633

Packaging
1, 5 g in glass bottle