methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate

• ChemBase ID: 39901
• Molecular Formular: C10H8ClNO2S
• Molecular Mass: 241.69402
• Monoisotopic Mass: 240.99642718
• SMILES: c1(c(c2c(s1)cccc2Cl)N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1N)c(Cl)ccc2
• InChI: InChI=1S/C10H8ClNO2S/c1-14-10(13)9-8(12)7-5(11)3-2-4-6(7)15-9/h2-4H,12H2,1H3
• InChIKey: POFRZYJVEIUDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate
• Synonyms: Methyl 3-amino-4-chloro-1-benzothiophene-2-carboxylate

Database IDs

• CAS Number: 35212-86-3
• MDL Number: MFCD01566406
• PubChem SID: 161003208
• PubChem CID: 2818443

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4103057
• LogD (pH = 7.4): 3.4103057
• Log P: 3.4103057
• Molar Refractivity: 60.7127 cm^3
• Polarizability: 23.96036 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 109 °C; 105-109°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%