(2S)-3-phenylpropane-1,2-diamine

• ChemBase ID: 176632
• Molecular Formular: C9H14N2
• Molecular Mass: 150.22086
• Monoisotopic Mass: 150.11569846
• SMILES: c1ccccc1C[C@@H](CN)N
• Canonical SMILES: NC[C@H](Cc1ccccc1)N
• InChI: InChI=1S/C9H14N2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9H,6-7,10-11H2/t9-/m0/s1
• InChIKey: CXFFQOZYXJHZNJ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenylpropane-1,2-diamine
• IUPAC Traditional name: (2S)-3-phenylpropane-1,2-diamine
• Synonyms: (S)-3-Phenyl-1,2-propanediamine; (2S)-3-Phenyl-1,2-propanediamine

Database IDs

• CAS Number: 85612-60-8
• PubChem SID: 164232542
• PubChem CID: 12699301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.722924
• LogD (pH = 7.4): -1.5486293
• Log P: 0.6504587
• Molar Refractivity: 46.9064 cm^3
• Polarizability: 18.877962 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Clear Colorless Oil

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P336080

An antibacterial agent.

REFERENCES

• Brunner, H., et al.: Eur. J. Med. Chem., 25, 35 (1990)