anthracen-1-amine

• ChemBase ID: 1743
• Molecular Formular: C14H11N
• Molecular Mass: 193.24384
• Monoisotopic Mass: 193.08914936
• SMILES: Nc1cccc2c1cc1ccccc1c2
• Canonical SMILES: Nc1cccc2c1cc1ccccc1c2
• InChI: InChI=1S/C14H11N/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H,15H2
• InChIKey: YUENFNPLGJCNRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: anthracen-1-amine
• IUPAC Traditional name: aminoanthracene
• Synonyms: 1-Anthramine; 1-Aminoanthracene; Aminoanthracene; 1-Aminoanthracene;1-anthracenamine; 5-Aminoanthracene; Anthramine; 1-蒽胺; 1-氨基蒽

Database IDs

• CAS Number: 610-49-1; 62813-37-0
• EC Number: 210-225-8
• MDL Number: MFCD00003579
• Beilstein Number: 2209406
• PubChem SID: 46507770; 24890819; 160965199; 24845967
• PubChem CID: 11885
• CHEBI ID: 40678
• CHEMBL: 82321
• Chemspider ID: 11392
• DrugBank ID: DB01976
• Wikipedia Title: Anthramine

CALCULATED PROPERTIES

ALOGPS 2.1

• LOG S: -4.55
• Solubility (Water): 5.45e-03 g/l
• Log P: 3.62

JChem

• Molar Refractivity: 63.6588 cm^3
• Polarizability: 26.807196 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1073813
• LogD (pH = 7.4): 3.1230695
• Log P: 3.1232734

PROPERTIES

Physical Property

• Melting Point: ~115 °C; 114-118 °C(lit.)
• Flash Point: 224.4 °C
• Density: 1.208 g/cm^3

Safety Information

• RTECS: CA9100000
• 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: ≥90% (GC/NT); 90%
• Grade: technical; technical grade
• Empirical Formula (Hill Notation): C14H11N

DETAILS

DrugBank - DB01976

Drug information: experimental

Sigma Aldrich - A38606

Packaging
1, 5, 25 g in glass bottle