1-amino(13C)guanidine; carbonic acid

• ChemBase ID: 160153
• Molecular Formular: C2H8N4O3
• Molecular Mass: 137.10257484
• Monoisotopic Mass: 137.06299497
• SMILES: N[13C](=N)NN.C(=O)(O)O
• Canonical SMILES: OC(=O)O.NN[13C](=N)N
• InChI: InChI=1S/CH6N4.CH2O3/c2-1(3)5-4;2-1(3)4/h4H2,(H4,2,3,5);(H2,2,3,4)/i1+1
• InChIKey: OTXHZHQQWQTQMW-YTBWXGASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino(^1^3C)guanidine; carbonic acid
• IUPAC Traditional name: 1-amino(^1^3C)guanidine; soda
• Synonyms: Guanylhydrazine-13C Bicarbonate; Monoaminoguanidine-13C Bicarbonate; Pimagedine-13C Bicarbonate; Aminoguanidine-13C Bicarbonate

Database IDs

• PubChem SID: 162254288
• PubChem CID: 71313258

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.9215941
• LogD (pH = 7.4): -3.8816965
• Log P: -1.4684814
• Molar Refractivity: 40.8357 cm^3
• Polarizability: 7.0459237 Å^3
• Polar Surface Area: 87.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Solid
• Melting Point: 176-180°C