3D Mol Similar

MOLPORT-009-582-768

Iupac Name：2-amino-3-hydroxypropanoic acid

CAS No.：302-84-1

Molecular Weight：105.09258

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1. Names and Identifiers

1.1 Name: MOLPORT-009-582-768
1.2 Synonyms: 4,6-diamino-2-({[1-(3-fluorophenyl)-1h-pyrazol-3-yl]methyl}sulfanyl)pyridine-3-carbonitrile MCULE-2395394481 Z970285412 ZINC57265350

1.3 CAS No.: 302-84-1

1.4 CID: 617

1.5 Molecular Formula: C₁₇H₂₅N₃O₃ (isomer)

1.6 Inchi: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)

1.7 InChkey: MTCFGRXMJLQNBG-UHFFFAOYSA-N

1.8 Canonical Smiles: C(C(C(=O)O)N)O

1.9 Isomers Smiles: C(C(C(=O)O)N)O

2. Properties

3.1 Melting point: 240℃ (dec.)

3.1 Refractive index: 1.519

3.1 Precise Quality: 105.04300

3.1 PSA: 83.55000

3.1 logP: -0.90910

3. Safety and Handling

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S24/25

4.1 RIDADR: 25kgs

4.1 WGK Germany: 3

4.1 RTECS: VT8100000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：105.09258g/mol
Molecular Formula：C_₁₇H_₂₅N_₃O_₃
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：105.042593085
Monoisotopic Mass：105.042593085
Complexity：72.6
Rotatable Bond Count：2
Hydrogen Bond Donor Count：3
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：83.6
Heavy Atom Count：7
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：1
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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