4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

• ChemBase ID: 12999
• Molecular Formular: C7H10N2S
• Molecular Mass: 154.2327
• Monoisotopic Mass: 154.05646933
• SMILES: n1c(sc2c1CCCC2)N
• Canonical SMILES: Nc1nc2c(s1)CCCC2
• InChI: InChI=1S/C7H10N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H2,(H2,8,9)
• InChIKey: SMWAOXCEPHEGFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
• Synonyms: 4,5,6,7-Tetrahydro-benzothiazol-2-ylamine hydrobromide; 2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazole; 4,5,6,7-Tetrahydro-benzothiazol-2-ylamine; 4,5,6,7-Tetrahydrobenzothiazoyl-2-ylamine; 2-Amino-4,5,6,7-tetrahydrobenzothiazole; 4,5,6,7-Tetrahydro-1,3-benzothiazol-2-amine; 4,5,6,7-四氢苯并噻唑-2-胺; 2-氨基-4,5,6,7-四氢苯并噻唑

Database IDs

• CAS Number: 2933-29-1; 55895-83-5
• MDL Number: MFCD00703287; MFCD00022851
• PubChem SID: 160976306; 24885838
• PubChem CID: 18046

CALCULATED PROPERTIES

• Acid pKa: 17.792479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7434683
• LogD (pH = 7.4): 1.9426792
• Log P: 1.9459722
• Molar Refractivity: 42.4366 cm^3
• Polarizability: 15.724993 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 32°C; 86 - 89 °C; 86-90 °C; 86-90°C
• Partition Coefficient: 1.545; 2.845
• Hydrophobicity(logP): 1.801

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• RTECS: DL6425000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Salt Data: HBr
• Empirical Formula (Hill Notation): C7H10N2S

DETAILS

Sigma Aldrich - 685372

Packaging
500 mg in glass bottle