3D Mol Similar

T6894231

Iupac Name：(2S,4R)-pentane-1,2,3,4,5-pentol

CAS No.：16277-71-7

Molecular Weight：152.15

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1. Names and Identifiers

1.1 Name: T6894231
1.2 Synonyms: 2-methyl-n-{4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl}cyclopropane-1-carboxamide MCULE-8000347924 MOLPORT-009-303-351 Z384691046

1.3 CAS No.: 16277-71-7

1.4 CID: 827

1.5 Molecular Formula: C₁₈H₂₄N₄O₃ (isomer)

1.6 Inchi: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2

1.7 InChkey: HEBKCHPVOIAQTA-UHFFFAOYSA-N

1.8 Canonical Smiles: C(C(C(C(CO)O)O)O)O

1.9 Isomers Smiles: C(C(C(C(CO)O)O)O)O

2. Properties

3.1 Melting point: 94-97 °C(lit.)

3.1 Vapour pressure: 2.47X10-3 mm Hg at 25 °C (est)

3.1 Precise Quality: 152.06800

3.1 PSA: 101.15000

3.1 logP: -2.94630

3. Safety and Handling

4.1 WGK Germany: 2

4.1 RTECS: ZF0800000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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5. Computational chemical data

Molecular Weight：152.15g/mol
Molecular Formula：C_₁₈H_₂₄N_₄O_₃
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：152.06847348
Monoisotopic Mass：152.06847348
Complexity：76.1
Rotatable Bond Count：4
Hydrogen Bond Donor Count：5
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：101
Heavy Atom Count：10
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：2
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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