4-Isobutoxybenzylamine Acetate - CAS 955997-89-4

Name: 4-Isobutoxybenzylamine Acetate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB060645
Product Name:	4-Isobutoxybenzylamine Acetate
CAS:	955997-89-4
Synonyms:	(4-Isobutoxyphenyl)methanamine Acetate

Technical Data

IUPAC Name:	acetic acid[4-(2-methylpropoxy)phenyl]methanamine
Description:	4-Isobutoxybenzylamine Acetate is an intermediate in the synthesis of 1,3-Bis(4-isobutoxybenzyl)urea (B448763), an impurity in the preparation of Pimavanserin (P441800), a drug used in the treatment of Parkinson's disease and psychosis.
Molecular Weight:	179.26 + 60.05
Molecular Formula:	C11H17NO·C2H4O2
Canonical SMILES:	CC(C)COC1=CC=C(C=C1)CN.CC(=O)O
InChI:	InChI=1S/C11H17NO.C2H4O2/c1-9(2)8-13-11-5-3-10(7-12)4-6-111-2(3)4/h3-6,9H,7-8,12H2,1-2H31H3,(H,3,4)
InChI Key:	VPEGFBXWSGBVDN-UHFFFAOYSA-N
Solubility:	DMSO; Methanol
Appearance:	White Crystals
References:	Snigdha, S., et al. J. Pharmacol. Exper. Ther., 332, 622 (2010), Meltzer, H., et al. Neuropsychopharmacol., 35, 881 (2010),.

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P317, P330, and P501
Signal Word:	Warning

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Complexity:	159
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	239.15214353
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	239.15214353
Rotatable Bond Count:	4
Topological Polar Surface Area:	72.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0