N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide dihydrochloride

• ChemBase ID: 155745
• Molecular Formular: C10H17Cl2N3
• Molecular Mass: 250.16808
• Monoisotopic Mass: 249.07995292
• SMILES: CC(=N)NCc1cccc(c1)CN.Cl.Cl
• Canonical SMILES: NCc1cccc(c1)CNC(=N)C.Cl.Cl
• InChI: InChI=1S/C10H15N3.2ClH/c1-8(12)13-7-10-4-2-3-9(5-10)6-11;;/h2-5H,6-7,11H2,1H3,(H2,12,13);2*1H
• InChIKey: WDJHSQZCZGPGAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide dihydrochloride
• IUPAC Traditional name: N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide dihydrochloride
• Synonyms: N-([3-(Aminomethyl)phenyl]methyl)ethanimidamide dihydrochloride; 1400W dihydrochloride; N-([3-(aminomethyl)phenyl]methyl)ethanimidamide 二盐酸盐

Database IDs

• CAS Number: 214358-33-5
• MDL Number: MFCD03428622
• PubChem SID: 24278778; 162249883
• PubChem CID: 2733515

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.2340612
• LogD (pH = 7.4): -4.2782106
• Log P: 0.16739081
• Molar Refractivity: 64.9206 cm^3
• Polarizability: 21.092993 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... NOS1(4842), NOS2(4843), NOS3(4846)

Product Information

• Purity: >98%
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C10H15N3 · 2 HCl

DETAILS

Sigma Aldrich - W4262

Biochem/physiol Actions
1400W dihydrochloride is a potent and selective inhibitor of inducible nitric oxide synthase (iNOS).