1-(2-hydroxyethyl)-1-methylguanidine; phosphoric acid

• ChemBase ID: 70337
• Molecular Formular: C4H14N3O5P
• Molecular Mass: 215.144821
• Monoisotopic Mass: 215.06710719
• SMILES: N(C(=N)N)(C)CCO.P(=O)(O)(O)O
• Canonical SMILES: OP(=O)(O)O.OCCN(C(=N)N)C
• InChI: InChI=1S/C4H11N3O.H3O4P/c1-7(2-3-8)4(5)6;1-5(2,3)4/h8H,2-3H2,1H3,(H3,5,6);(H3,1,2,3,4)
• InChIKey: CIRFYLARDGPSMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-1-methylguanidine; phosphoric acid
• IUPAC Traditional name: 1-(2-hydroxyethyl)-1-methylguanidine; phosphoric acid
• Synonyms: 1-(2-Hydroxyethyl)-1-methylguanidine dihydrogen phosphate

Database IDs

• CAS Number: 6903-79-3
• PubChem SID: 162036057
• PubChem CID: 21449247

CALCULATED PROPERTIES

• Acid pKa: 15.575842
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.802804
• LogD (pH = 7.4): -3.8019938
• Log P: -1.3873556
• Molar Refractivity: 42.2204 cm^3
• Polarizability: 11.758041 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%