2-Hydroxyputrescine

HCID 164656CAS 539-59-3

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Basic information

Standard SMILES: NCCC(O)CN
InChIKey: HXMVNCMPQGPRLN-UHFFFAOYSA-N
Molecular formula: C4H12N2O
Average molar mass: 104.15 g/mol
Monoisotopic mass: 104.094963

Overview

2-hydroxyputrescine is an alkane-alpha,-diamine that is putrescine substituted by a hydroxy group at position 2. It has a role as an anticonvulsant and a bacterial metabolite. It is an alkane-alpha,omega-diamine and a secondary alcohol. It is functionally related to a putrescine. It is a conjugate base of a 2-hydroxyputrescine(2+).

Names & identifiers

Preferred name: 2-Hydroxyputrescine
IUPAC: 1,4-diaminobutan-2-ol
English name: 2-hydroxyputrescine
Molecular formula: C4H12N2O
Molecular weight: 104.15

Names & synonyms

1,4-Diamino-2-butanol2-Hydroxyputrescine539-59-3CHEBI:180907RefChem:876121,4-diaminobutan-2-olSCHEMBL21575SCHEMBL8660136SCHEMBL10002713SCHEMBL19995789DTXSID10968687HXMVNCMPQGPRLN-UHFFFAOYSA-N

Show more names

2-HO-PUTHydroxyputrescine2-Butanol, 1,4-diamino-

AKOS006337449EN300-1228737

Database identifiers

CAS: 539-59-3
PubChem CID: 164656
DTXSID: DTXSID10968687
ChEBI: CHEBI:180907
Nikkaji: J11.556H

Properties

Computed structural properties

XLogP: -1.9
Topological polar surface area: 72.3 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 7
Formal charge: 0
Complexity: 40.7

Physicochemical properties

Boiling point: 245.972 · 245.972±20.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.044 · 1.044±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 12.623 · 12.623±0.35(predicted)
CAS DataBase Reference: 539 · 539-59-3

Chemistry & industry

Additional notes · 1 item

DefinitionChEBI: 2-hydroxyputrescine is an alkane-alpha,omega-diamine that is putrescine substituted by a hydroxy group at position 2. It has a role as an anticonvulsant and a bacterial metabolite. It is an alkane-alpha,omega-diamine and a secondary alcohol. It is functionally related to a putrescine. It is a conjugate base of a 2-hydroxyputrescine(2+).