dimethyl[(5-{[(2-{[(Z)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine hydrochloride

• ChemBase ID: 295801
• Molecular Formular: C13H23ClN4O3S
• Molecular Mass: 350.86472
• Monoisotopic Mass: 350.1179393
• SMILES: CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C.Cl
• Canonical SMILES: CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C.Cl
• InChI: InChI=1S/C13H22N4O3S.ClH/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h4-5,9,14-15H,6-8,10H2,1-3H3;1H/b13-9-
• InChIKey: GGWBHVILAJZWKJ-CHHCPSLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(5-{[(2-{[(Z)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine hydrochloride
• IUPAC Traditional name: ranitidine hydrochloride
• Synonyms: Ranitidine hydrochloride; 盐酸雷尼替丁

Database IDs

• CAS Number: 66357-59-3
• EC Number: 266-333-0
• MDL Number: MFCD00069339
• Merck Index: 148110
• PubChem SID: 180681332
• PubChem CID: 6603542

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5419332
• LogD (pH = 7.4): 0.22836117
• Log P: 0.99077845
• Molar Refractivity: 94.1488 cm^3
• Polarizability: 32.323387 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 134°C dec.

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 99%