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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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Synopsis

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Chemistry

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Also known as: 02x2to1s2d, Ibuprofen isobutanolammonium [who-dd], 67190-45-8, Unii-02x2to1s2d, Q27231552, 1-propanol, 2-amino-2-methyl-, alpha-methyl-4-(2-methylpropyl)benzeneacetate (salt)

Molecular Formula

C₁₇H₂₉NO₃

Molecular Weight

295.4 g/mol

InChI Key

QEYXCMAFPIGBID-UHFFFAOYSA-N

FDA UNII

02X2TO1S2D

1 2D Structure

Ibuprofen Isobutanolammonium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-2-methylpropan-1-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid

2.1.2 InChI

InChI=1S/C13H18O2.C4H11NO/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-4(2,5)3-6/h4-7,9-10H,8H2,1-3H3,(H,14,15);6H,3,5H2,1-2H3

2.1.3 InChI Key

QEYXCMAFPIGBID-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CC(C)(CO)N

2.2 Other Identifiers

2.2.1 UNII

02X2TO1S2D

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 02x2to1s2d

2. Ibuprofen Isobutanolammonium [who-dd]

3. 67190-45-8

4. Unii-02x2to1s2d

5. Q27231552

6. 1-propanol, 2-amino-2-methyl-, Alpha-methyl-4-(2-methylpropyl)benzeneacetate (salt)

7. 1-propanol, 2-amino-2-methyl-, .alpha.-methyl-4-(2-methylpropyl)benzeneacetate (salt)

8. Benzeneacetic Acid, .alpha.-methyl-4-(2-methylpropyl)-, Compd. With 2-amino-2-methyl-1-propanol (1:1)

9. Benzeneacetic Acid, Alpha-methyl-4-(2-methylpropyl)-, Compd. With 2-amino-2-methyl-1-propanol (1:1)

2.4 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₉NO₃
Molecular Weight	295.4 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	295.21474379 g/mol
Monoisotopic Mass	295.21474379 g/mol
Topological Polar Surface Area	83.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	245
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2