(3R,4R)-3-amino-4-hydroxypentanoic acid hydrochloride

• ChemBase ID: 66795
• Molecular Formular: C5H12ClNO3
• Molecular Mass: 169.60668
• Monoisotopic Mass: 169.05057093
• SMILES: C(=O)(C[C@H]([C@@H](C)O)N)O.Cl
• Canonical SMILES: OC(=O)C[C@H]([C@H](O)C)N.Cl
• InChI: InChI=1S/C5H11NO3.ClH/c1-3(7)4(6)2-5(8)9;/h3-4,7H,2,6H2,1H3,(H,8,9);1H/t3-,4-;/m1./s1
• InChIKey: XFOXVGBKIZQZCB-VKKIDBQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-amino-4-hydroxypentanoic acid hydrochloride
• IUPAC Traditional name: (3R,4R)-3-amino-4-hydroxypentanoic acid hydrochloride
• Synonyms: (3R,4R)-3-Amino-4-hydroxypentanoic acid hydrochloride

Database IDs

• CAS Number: 336182-14-0
• MDL Number: MFCD01862874
• PubChem SID: 162032531
• PubChem CID: 16211063

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3968127
• LogD (pH = 7.4): -3.387865
• Log P: -3.3874097
• Molar Refractivity: 31.0841 cm^3
• Polarizability: 12.682326 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.9564211

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%