1-(thiophen-2-ylmethyl)-1,4-diazepane dihydrochloride

• ChemBase ID: 143820
• Molecular Formular: C10H18Cl2N2S
• Molecular Mass: 269.23432
• Monoisotopic Mass: 268.05677495
• SMILES: c1cc(sc1)CN1CCCNCC1.Cl.Cl
• Canonical SMILES: N1CCCN(CC1)Cc1cccs1.Cl.Cl
• InChI: InChI=1S/C10H16N2S.2ClH/c1-3-10(13-8-1)9-12-6-2-4-11-5-7-12;;/h1,3,8,11H,2,4-7,9H2;2*1H
• InChIKey: HNHWLLWGHJSQEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-ylmethyl)-1,4-diazepane dihydrochloride
• IUPAC Traditional name: 1-(thiophen-2-ylmethyl)-1,4-diazepane dihydrochloride
• Synonyms: 1-(2-Thienylmethyl)-1,4-diazepane dihydrochloride

Database IDs

• MDL Number: MFCD13193848
• PubChem SID: 162238037
• PubChem CID: 47000649

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5194907
• LogD (pH = 7.4): -1.4455564
• Log P: 1.3515553
• Molar Refractivity: 57.1114 cm^3
• Polarizability: 22.350176 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H18Cl2N2S

DETAILS

Sigma Aldrich - CBR00625

Other Notes
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Legal Information
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