1,4-diazepane-1-carbaldehyde

• ChemBase ID: 34539
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: C1CCN(CCN1)C=O
• Canonical SMILES: O=CN1CCNCCC1
• InChI: InChI=1S/C6H12N2O/c9-6-8-4-1-2-7-3-5-8/h6-7H,1-5H2
• InChIKey: RNNVQNMOFQXXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diazepane-1-carbaldehyde
• IUPAC Traditional name: 1,4-diazepane-1-carbaldehyde
• Synonyms: 1,4-Diazepane-1-carbaldehyde; 1-Formylhexahydro-1,4-diazepine; Hexahydro-1,4-diazepine-1-carboxaldehyde; 1-Formylhomopiperazine; 1-甲酰基高哌嗪

Database IDs

• CAS Number: 29053-62-1
• MDL Number: MFCD01318149
• Beilstein Number: 508208
• PubChem SID: 160997846
• PubChem CID: 7006656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.9870348
• LogD (pH = 7.4): -2.3544912
• Log P: -1.1076035
• Molar Refractivity: 35.3896 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105°C/0.6mm
• Refractive Index: 1.5145
• Hydrophobicity(logP): -1.159

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 95%; 99%