CAS 66356-53-4 5-(((2-Aminoethyl)thio)methyl)-N,N-dimethyl-2-furanmethanamine (HCID 162203)

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Basic information

CAS: 66356-53-4
Standard SMILES: CN(C)Cc1ccc(CSCCN)o1
InChIKey: JFGCGQJHMUYGLU-UHFFFAOYSA-N
Molecular formula: C10H18N2OS
Average molar mass: 214.33 g/mol
Monoisotopic mass: 214.1139842

Overview

intermediate in synthesis of ranitidine; may cause contact dermatitis; structure given in first source

Names & identifiers

Preferred name: 5-(((2-Aminoethyl)thio)methyl)-N,N-dimethyl-2-furanmethanamine
IUPAC: 2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethanamine
English name: 5-[[(2-Aminoethyl)thio]methyl]-N,N-dimethyl-2-furfurylamine
Molecular formula: C10H18N2OS
Molecular weight: 214.33

Names & synonyms

66356-53-4S8W8I89W435-[[(2-aminoethyl)thio]methyl]-N,N-dimethyl-2-furanmethanamineDTXSID202165805-(((2-Aminoethyl)thio)methyl)-N,N-dimethyl-2-furanmethanamine5-((2-Aminoethyl)thiomethyl)-N,N-dimethyl-2-furanmethanamineRefChem:5284195-ADFMDTXCID50139071266-330-42-(2-Aminoethylthiomethyl)-5-dimethylaminomethylfuranN- Hydro Ranitidine

Show more names

Cystolfur baseRANITIDINE IMPURITY BRanitidine EP Impurity BRanitidine Impurity B HClRanitidine Impurity B (EP)USP Ranitidine Related Compound A2-[[[5-[(Dimethylamino)-methyl]furaRanitidine Hydrochloride EP Impurity BRanitidine BP Impurity B（Ranitidine USP RC A）

2-((2-Aminoethylthio)methyl)-5-((N,N-dimethylamino)methyl)furan2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethanamineCHEMBL37799562-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethan-1-amine2-Furanmethanamine, 5-[[(2-aminoethyl)thio]methyl]-N,N-dimethyl-MFCD002772022-[([5-[(Dimethylamino)methyl]-2-furyl]methyl)thio]ethan-1-amine2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethanamine

Properties

Computed structural properties

XLogP: -1
Topological polar surface area: 67.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 14
Formal charge: 0
Complexity: 155

Physicochemical properties

Boiling point: 106 °C/0.1mmHg · 106°C/0.1mmHg(lit.)
Density: 1.094 · 1.094±0.06 g/cm3(Predicted)
refractive index: 1.53 to · 1.5300 to 1.5340
storage temp.: Refrigerator
solubility: Chloroform, Ethyl Acetate
form: Oil
pka: 8.93 · 8.93±0.10(Predicted)
color: Clear Light Yellow to Yellow
λmax: 228 nm · 228nm(CH3CN(25vol%))(lit.)
CAS DataBase Reference: 66356 · 66356-53-4(CAS DataBase Reference)
FDA UNII: 8 W8I89W43 · S8W8I89W43
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335
Precautionary statements: 261 · P261-P264b-P271-P280i-P304+P340-P305+P351+P338-P312-P403+P233-P501c

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H317 (95.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P319, P321, P333+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 10-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33680

Hazard Classes and CategoriesSkin Sens. 1 (95.2%)

Safety data

ridadr: 2735
hs_code: 2932190090
risk_code: 34-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: C
safety_code: 26-36/37/39-45
Hazard statements: H319-H335
REACH Registrations: Active
Precautionary statements: P261-P264b-P271-P280i-P304+P340-P305+P351+P338-P312-P403+P233-P501c