acetic acid; guanidine

• ChemBase ID: 152514
• Molecular Formular: C3H9N3O2
• Molecular Mass: 119.12246
• Monoisotopic Mass: 119.06947654
• SMILES: CC(=O)O.C(=N)(N)N
• Canonical SMILES: CC(=O)O.NC(=N)N
• InChI: InChI=1S/C2H4O2.CH5N3/c1-2(3)4;2-1(3)4/h1H3,(H,3,4);(H5,2,3,4)
• InChIKey: DXTIKTAIYCJTII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid; guanidine
• IUPAC Traditional name: acetic acid; guanidine
• Synonyms: Guanidine acetate salt; 胍 乙酸盐

Database IDs

• CAS Number: 593-87-3
• EC Number: 209-814-2
• MDL Number: MFCD00039095
• Beilstein Number: 3565247
• PubChem SID: 24873450; 162246659
• PubChem CID: 2724684

CALCULATED PROPERTIES

• Acid pKa: 4.54344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• Molar Refractivity: 12.6437 cm^3
• Polarizability: 5.030792 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: NH2C(=NH)NH2 · CH3COOH

DETAILS

Sigma Aldrich - 50920

Packaging
25 g in poly bottle