(1S,2S)-2-amino-1-(4-aminophenyl)propane-1,3-diol

• ChemBase ID: 119584
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: [C@H](c1ccc(N)cc1)([C@@H](N)CO)O
• Canonical SMILES: OC[C@@H]([C@H](c1ccc(cc1)N)O)N
• InChI: InChI=1S/C9H14N2O2/c10-7-3-1-6(2-4-7)9(13)8(11)5-12/h1-4,8-9,12-13H,5,10-11H2/t8-,9-/m0/s1
• InChIKey: HOSHJSFGXZIFCZ-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-amino-1-(4-aminophenyl)propane-1,3-diol
• IUPAC Traditional name: (1S,2S)-2-amino-1-(4-aminophenyl)propane-1,3-diol
• Synonyms: (1S,2S)-2-amino-1-(4-aminophenyl)propane-1,3-diol

Database IDs

• PubChem SID: 162107873
• PubChem CID: 929249

CALCULATED PROPERTIES

• Acid pKa: 13.882782
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.8871994
• LogD (pH = 7.4): -2.4841905
• Log P: -0.9905816
• Molar Refractivity: 51.1568 cm^3
• Polarizability: 19.753963 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds