Ranitidine HCl
- Iupac Name：1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;hydrochloride
- CAS No.: 70956-04-6
- Molecular Weight：350.86500
- Modify Date.: 2021-08-10 18:50
1. Names and Identifiers
- 1.1 Name
- Ranitidine HCl
- 1.2 CAS No.
- 70956-04-6
- 1.3 CID
- 47909
- 1.4 EINECS(EC#)
- 266-333-0; 275-207-4
- 1.5 Molecular Formula
- C13H23ClN4O3S (isomer)
- 1.6 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
- 1.7 InChkey
- GGWBHVILAJZWKJ-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C.Cl
- 1.9 Isomers Smiles
- CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C.Cl
2. Properties
- 3.1 Boiling point
- 437.1 °C at 760 mmHg
- 3.1 Flash Point
- 218.2 °C
- 3.1 Precise Quality
- 350.11800
- 3.1 PSA
- 111.56000
- 3.1 logP
- 3.56600
- 3.1 Solubility
- 52.4 [ug/mL]
- 3.2 Color/Form
- tan
- 3.3 Water Solubility
- 52.4 [ug/mL]
3. Safety and Handling
- 4.1 Risk Statements
- R20/21/22
- 4.1 Safety Statements
- S22;S24/25
- 4.1 WGK Germany
- 2
- 4.1 RTECS
- KM6557000
4. Computational chemical data
- Molecular Weight: 350.86500g/mol
- Molecular Formula: C13H23ClN4O3S
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 350.1179395
- Monoisotopic Mass: 350.1179395
- Complexity: 347
- Rotatable Bond Count: 9
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 7
- Topological Polar Surface Area: 112
- Heavy Atom Count: 22
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 2
- CACTVS Substructure Key Fingerprint: AAADceBzsABEAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgQUAAAACATF0ASzBIPQREiJAKBWQwCCCAAkIhAIiIGODMiOJjKktTuHGSjs0BM4qYeYEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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