CAS 1468-42-4 6-Ureidohexanoic acid (HCID 460506)

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Basic information

CAS: 1468-42-4
Standard SMILES: NC(=O)NCCCCCC(=O)O
InChIKey: BQNWWHFSEXYHKU-UHFFFAOYSA-N
Molecular formula: C7H14N2O3
Average molar mass: 174.2 g/mol
Monoisotopic mass: 174.10044231

Names & identifiers

Preferred name: 6-Ureidohexanoic acid
IUPAC: 6-(carbamoylamino)hexanoic acid
English name: 6-[(Aminocarbonyl)amino]hexanoic acid
Molecular formula: C7H14N2O3
Molecular weight: 174.2

Names & synonyms

1468-42-46-ureidohexanoic acidDTXSID10332723RefChem:309432DTXCID002838166-(carbamoylamino)hexanoic acid6-[(aminocarbonyl)amino]hexanoic acidHexanoic acid, 6-[(aminocarbonyl)amino]-MFCD06655749N-carbamoyl-6-aminohexanoic acidepsilon-Ureidocaproic acid6-ureidohexanoicacid

Show more names

6-[(AMINOCARBONYL)AMINO]HEXANOICACIDUPCMLD00WMAL381SCHEMBL2028710SCHEMBL5840113BQNWWHFSEXYHKU-UHFFFAOYSA-NBAA46842AKOS0002645776-[(Aminocarbonyl)amino]-hexanoic acid

Database identifiers

CAS: 1468-42-4
PubChem CID: 460506
DTXSID: DTXSID10332723
EC Number: 108-127-4

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 92.4 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 12
Formal charge: 0
Complexity: 159

Physicochemical properties

Melting point: 174 · 174-178 °C(Solv: water (7732-18-5))
Boiling point: 354.6 · 354.6±34.0 °C(Predicted)
Density: 1.174 · 1.174±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
pka: 4.76 · 4.76±0.10(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.