2D

3D

Save

Zoom

1,4-Dihydroxy-2-(hydroxymethyl)-3-methyl-2-butanaminium chloride

ChemSpider ID: 15366937
Molecular Formula: C₆H₁₆ClNO₃
Monoisotopic mass: 185.081863 Da
Systematic name

1,4-Dihydroxy-2-(hydroxymethyl)-3-methyl-2-butanaminium chloride
SMILES and InChIs

SMILES:

[Cl-].[NH3+]C(CO)(CO)C(C)CO Copied

Std. InChI:

InChI=1S/C6H15NO3.ClH/c1-5(2-8)6(7,3-9)4-10;/h5,8-10H,2-4,7H2,1H3;1H Copied

Std. InChIKey:

KOJYTSUBOHWJDE-UHFFFAOYSA-N Copied

ChemSpider Searches

Properties

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	5
#Freely Rotating Bonds:	8	Polar Surface Area:	88.33 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

Click to predict properties on the Chemicalize site

Spectra

CIFs

Patents

Pharmacological Links

Feedback Form