phenanthren-9-amine

• ChemBase ID: 3053
• Molecular Formular: C14H11N
• Molecular Mass: 193.24384
• Monoisotopic Mass: 193.08914936
• SMILES: c1cc2c(cc1)c1c(cc2N)cccc1
• Canonical SMILES: Nc1cc2ccccc2c2c1cccc2
• InChI: InChI=1S/C14H11N/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,15H2
• InChIKey: KIHQWOBUUIPWAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenanthren-9-amine
• IUPAC Traditional name: 9-aminophenanthrene
• Synonyms: 9-Aminophenanthrene; 9-Phenanthrenamine; 9-Aminophenanthrene; 9-菲胺; 9-氨基菲

Database IDs

• CAS Number: 947-73-9
• EC Number: 213-431-6
• MDL Number: MFCD00001177
• PubChem SID: 46506580; 160966499; 24848932
• PubChem CID: 13695

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1147232
• LogD (pH = 7.4): 3.1231647
• Log P: 3.1232734
• Molar Refractivity: 63.6588 cm^3
• Polarizability: 26.804049 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.65
• LOG S: -4.52
• Solubility (Water): 5.81e-03 g/l

PROPERTIES

Physical Property

• Melting Point: 137-139 °C(lit.)

Safety Information

• RTECS: SG0175000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 96%
• Empirical Formula (Hill Notation): C14H11N

DETAILS

DrugBank - DB03369

Drug information: experimental

Sigma Aldrich - 149101

Packaging
1 g in glass bottle
250 mg in glass bottle