CAS 98548-81-3|CAS 848133-35-7|(2E)-4-(dimethylamino)but-2-enoic acid hydrochloride|(2E)-4-(dimethylamino)but-2-enoic acid hydrochloride|trans-4-Dimethylaminocrotonic acid hydrochloride|4-(dimethyla...

General Information

Structure

Molecular Formula

C₆H₁₂ClNO₂

Molecular Mass

165.61798

Exact Mass

165.05565631

Charge

InChI

InChI=1S/C6H11NO2.ClH/c1-7(2)5-3-4-6(8)9;/h3-4H,5H2,1-2H3,(H,8,9);1H/b4-3+;

InChIKey

UUHNQHFOIVLAQX-BJILWQEISA-N

Canonic Smiles

CN(C/C=C/C(=O)O)C.Cl

Isomeric Smiles

C(=O)(/C=C/CN(C)C)O.Cl

Calculated Properties

JChem

Acid pKa

4.7334747

H Acceptors

H Donor

LogD (pH = 5.5)

-2.4276114

LogD (pH = 7.4)

-2.380049

Log P

-2.3762531

Molar Refractivity

36.4664

Polarizability

13.588985

Polar Surface Area

40.54

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

(2E)-4-(dimethylamino)but-2-enoic acid hydrochloride 4-(dimethylamino)but-2-enoic acid hydrochloride

IUPAC name

(2E)-4-(dimethylamino)but-2-enoic acid hydrochloride 4-(dimethylamino)but-2-enoic acid hydrochloride

Synonyms

trans-4-Dimethylaminocrotonic acid hydrochloride4-Dimethylamino crotonic acid hydrochloride4-(Dimethylamino)-2-butenoic acid hydrochloride4-(dimethylamino)but-2-enoic acid hydrochloride(E)-4-(Dimethylamino)-2-butenoic Acid Hydrochloridetrans 4-Dimethylaminocrotonic Acid Hydrochloride(E)-4-(Dimethylamino)but-2-enoic Acid Hydrochloride

Names and Identifiers

Registration numbers

MDL Number

MFCD03695466

CAS Number

98548-81-3848133-35-7

PubChem CID

45358758

PubChem SID

162035200

Registration numbers

Properties