(2R,3R)-3,4-diaminobutan-2-ol

• ChemBase ID: 278633
• Molecular Formular: C4H12N2O
• Molecular Mass: 104.15088
• Monoisotopic Mass: 104.09496301
• SMILES: [C@@H]([C@H](O)C)(N)CN
• Canonical SMILES: C[C@H]([C@@H](CN)N)O
• InChI: InChI=1S/C4H12N2O/c1-3(7)4(6)2-5/h3-4,7H,2,5-6H2,1H3/t3-,4-/m1/s1
• InChIKey: HHZAHYUACNWGAQ-QWWZWVQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3,4-diaminobutan-2-ol
• IUPAC Traditional name: (2R,3R)-3,4-diaminobutan-2-ol
• Synonyms: (2R,3R)-3,4-diaminobutan-2-ol

Database IDs

• MDL Number: MFCD19982603
• PubChem SID: 164334543
• PubChem CID: 54594938

CALCULATED PROPERTIES

• Acid pKa: 14.887951
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.823122
• LogD (pH = 7.4): -3.6426322
• Log P: -1.6362026
• Molar Refractivity: 28.2499 cm^3
• Polarizability: 11.770213 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.928

Product Information

• Purity: 95%