1,3-diaminourea

• ChemBase ID: 83107
• Molecular Formular: CH6N4O
• Molecular Mass: 90.08454
• Monoisotopic Mass: 90.05416083
• SMILES: O=C(NN)NN
• Canonical SMILES: NNC(=O)NN
• InChI: InChI=1S/CH6N4O/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)
• InChIKey: XEVRDFDBXJMZFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diaminourea
• IUPAC Traditional name: carbohydrazide
• Synonyms: carbonic dihydrazide; Carbohydrazide; Carbohydrazide; CARBAZIDE; 碳酰肼

Database IDs

• CAS Number: 497-18-7
• EC Number: 207-837-2
• MDL Number: MFCD00007591
• Beilstein Number: 1747069
• Merck Index: 141804
• PubChem SID: 24892343; 162070226
• PubChem CID: 73948
• CHEBI ID: 61308
• Chemspider ID: 66578
• Wikipedia Title: Carbohydrazide

CALCULATED PROPERTIES

• Acid pKa: 12.228469
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -1.9598365
• LogD (pH = 7.4): -1.9568315
• Log P: -1.9567852
• Molar Refractivity: 22.1108 cm^3
• Polarizability: 7.886165 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 153°C; 150-153 °C(lit.); 153-158°C
• Density: 1.341 g/cm^3

Safety Information

• RTECS: FF2625000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077; UN3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 5-22-36/37/38-51/53; 5-22-38-43-51/53
• Safety Statements: 26-36/37-61; 36/37-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H411; H302-H315-H319-H335-H411-H401
• GHS Precautionary statements: P273-P280; P280H-P273-P305+P351+P338-P308+P313-P330-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Supplemental Hazard Statements: Risk of explosion if heated under confinement.

Product Information

• Purity: 97%; 98%
• Linear Formula: CO(NHNH2)2

DETAILS

MP Biomedicals - 05207017

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C11006

Packaging
25, 100 g in glass bottle