1-methylguanidine hydrochloride

• ChemBase ID: 70613
• Molecular Formular: C2H8ClN3
• Molecular Mass: 109.55802
• Monoisotopic Mass: 109.04067495
• SMILES: N(C(=N)N)C.Cl
• Canonical SMILES: CNC(=N)N.Cl
• InChI: InChI=1S/C2H7N3.ClH/c1-5-2(3)4;/h1H3,(H4,3,4,5);1H
• InChIKey: VJQCNCOGZPSOQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylguanidine hydrochloride
• IUPAC Traditional name: methylguanidine hydrochloride
• Synonyms: 1-Methylguanidine hydrochloride; Methylguanidine hydrochloride; N-Methylguanidine monohydrochloride; Methylguanidinium Chloride; N-Methylguanidine Hydrochloride; METHYLGUANIDINE; 甲基胍 盐酸盐

Database IDs

• CAS Number: 22661-87-6; 21770-81-0
• EC Number: 245-147-3
• MDL Number: MFCD00012576
• PubChem SID: 162036328; 24853329
• PubChem CID: 146724

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.3746824
• LogD (pH = 7.4): -3.3742156
• Log P: -0.9592296
• Molar Refractivity: 30.6334 cm^3
• Polarizability: 7.4338884 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 118-124°C; 121-124°C

Safety Information

• Storage Condition: 0°C; Refrigerator
• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: CH3NHC(=NH)NH2·HCl

DETAILS

MP Biomedicals - 02155561

Hydrochloride Crystalline

Sigma Aldrich - 222402

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - M311776

N-Methylguanidine is an alkylated guanidine which shows inhibitory action against trypsin catalysis. N-Methylguanidine inhibited metabolism of certain hepatic drugs that was mediated by cytochrome P 450 protein in human liver microsome and hepatocyte.

REFERENCES

• Inagami, T. et al.: Biochemistry, 7, 4045 (1968)
• Hanada, K. et al.: Nephron, 103, 179 (1968)