1-[4-(chloromethyl)(2,4-13C2)-1,3-thiazol-2-yl](13C)guanidine hydrochloride

• ChemBase ID: 164461
• Molecular Formular: C5H8Cl2N4S
• Molecular Mass: 230.09278451
• Monoisotopic Mass: 228.99473715
• SMILES: Cl.[13c]1(CCl)n[13c](N[13C](=N)N)sc1
• Canonical SMILES: N[13C](=N)N[13c]1n[13c](cs1)CCl.Cl
• InChI: InChI=1S/C5H7ClN4S.ClH/c6-1-3-2-11-5(9-3)10-4(7)8;/h2H,1H2,(H4,7,8,9,10);1H/i3+1,4+1,5+1
• InChIKey: HPXWWLGOFMSKHV-XNBXTRTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(chloromethyl)(2,4-^1^3C₂)-1,3-thiazol-2-yl](^1^3C)guanidine hydrochloride
• IUPAC Traditional name: 1-[4-(chloromethyl)(2,4-^1^3C₂)-1,3-thiazol-2-yl](^1^3C)guanidine hydrochloride
• Synonyms: 1-(4-Chloromethyl-2-thiazoyl)guanidine-13C3 Hydrochloride Salt

Database IDs

• PubChem SID: 162258596
• PubChem CID: 45038654

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2412715
• LogD (pH = 7.4): 0.18366152
• Log P: 0.9589956
• Molar Refractivity: 56.2182 cm^3
• Polarizability: 16.75746 Å^3
• Polar Surface Area: 74.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol; Water
• Apperance: Pale Beige Solid
• Melting Point: 181-187°C