3-(hydrazinylmethyl)phenol dihydrochloride

• ChemBase ID: 103954
• Molecular Formular: C7H12Cl2N2O
• Molecular Mass: 211.08898
• Monoisotopic Mass: 210.03266837
• SMILES: Cl.Cl.NNCc1cc(O)ccc1
• Canonical SMILES: NNCc1cccc(c1)O.Cl.Cl
• InChI: InChI=1S/C7H10N2O.2ClH/c8-9-5-6-2-1-3-7(10)4-6;;/h1-4,9-10H,5,8H2;2*1H
• InChIKey: ONOJPUDFIOEGCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydrazinylmethyl)phenol dihydrochloride
• IUPAC Traditional name: 3-(hydrazinylmethyl)phenol dihydrochloride
• Synonyms: α-Hydrazino-m-cresol dihydrochloride; NSD-1015; 3-Hydroxybenzylhydrazine dihydrochloride; α-Hydrazino-m-cresol dihydrochloride; 3-(Hydrazinomethyl)phenol dihydrochloride; 3-HYDROXYBENZYLHYDRAZINE; 3-Hydroxybenzylhydrazine dihydrochloride

Database IDs

• CAS Number: 81012-99-9
• EC Number: 279-659-3
• MDL Number: MFCD00044695
• Beilstein Number: 9282965
• PubChem SID: 162091384; 24878937
• PubChem CID: 2724402

CALCULATED PROPERTIES

• Acid pKa: 9.412657
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.434273
• LogD (pH = 7.4): 0.60390717
• Log P: 0.61079353
• Molar Refractivity: 51.4892 cm^3
• Polarizability: 15.622226 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL, slightly hazy, faintly yellow
• Melting Point: 137-140 °C; 138-140 °C(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 97%
• Linear Formula: HOC6H4CH2NHNH2 · 2HCl

DETAILS

MP Biomedicals - 02153699

Dihydrochloride
Centrally acting dopamine decarboxylase inhibitor; penetrates the blood-brain barrier.

Sigma Aldrich - 54880

Biochem/physiol Actions
Inhibitor of L-aromatic amino acid decarboxylase; crosses blood brain barrier. Also inhibits GABA aminotransferase, as well as other pyridoxal-phosphate-requiring enzymes, by forming the 3-hydroxybenzylhydrazone of that cofactor.1