2,3-diaminopropanoic acid hydrobromide

• ChemBase ID: 145817
• Molecular Formular: C3H9BrN2O2
• Molecular Mass: 185.01976
• Monoisotopic Mass: 183.98473954
• SMILES: C(C(C(=O)O)N)N.Br
• Canonical SMILES: NC(C(=O)O)CN.Br
• InChI: InChI=1S/C3H8N2O2.BrH/c4-1-2(5)3(6)7;/h2H,1,4-5H2,(H,6,7);1H
• InChIKey: IZNPALADKWAZMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diaminopropanoic acid hydrobromide
• IUPAC Traditional name: 2,3-diaminopropionic acid hydrobromide
• Synonyms: 2,3-Diaminopropionic acid monohydrobromide; 2,3-diaminopropanoic acid hydrobromide; 2,3-二氨基丙酸 单氢溴酸盐

Database IDs

• CAS Number: 18635-45-5
• MDL Number: MFCD00012883
• PubChem SID: 162240019
• PubChem CID: 3084297

CALCULATED PROPERTIES

• Acid pKa: 2.1010375
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.112607
• LogD (pH = 7.4): -4.0595517
• Log P: -4.0216513
• Molar Refractivity: 23.6985 cm^3
• Polarizability: 9.885121 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.238

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C3H8N2O2 · HBr