4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 2078
• Molecular Formular: C3H6N2S
• Molecular Mass: 102.15814
• Monoisotopic Mass: 102.0251692
• SMILES: NC1=NCCS1
• Canonical SMILES: NC1=NCCS1
• InChI: InChI=1S/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)
• InChIKey: REGFWZVTTFGQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: 2-aminothiazoline
• Synonyms: 4,5-Dihydro-2-thiazolamine; 2-Imino-thiazolidine; 2-Amino-4,5-dihydro-1,3-thiazole; 2-Amino-4,5-dihydrothiazole; 4,5-Dihydrothiazol-2-amine; 2-Thiazolidinimine; 2-Amino-Δ2-thiazoline; 2-Aminothiazoline; 2-Iminothiazolidine; 2-Thiazolin-2-amine; 2-Amino-2-thiazoline; 4,5-dihydrothiazol-2-amine; 2-Amino-2-thiazoline; 2-Amino-2-thiazoline; 2-Amino-4,5-dihydro-1,3-thiazole; 2-Aminothiazoline; 2-噻唑啉-2-胺; 2-氨基-2-噻唑啉

Database IDs

• CAS Number: 1779-81-3
• EC Number: 217-224-1
• MDL Number: MFCD00005313
• Beilstein Number: 105367
• PubChem SID: 160965532; 46506807
• PubChem CID: 15689

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1918666
• LogD (pH = 7.4): -1.5804443
• Log P: 0.2059262
• Molar Refractivity: 27.6953 cm^3
• Polarizability: 10.485844 Å^3
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.24
• LOG S: -0.92
• Solubility (Water): 1.22e+01 g/l

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 75-76°C; 77-82°C; 79-82 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• RTECS: XJ6540000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C3H6N2S

DETAILS

MP Biomedicals - 05211485

MP Biomedicals Rare Chemical collection

DrugBank - DB02335

Drug information: experimental