(2R)-2-(Isopropylamino)-2-phenylethanol

• CAS: 70714-70-4
• Catalog Number: ACM70714704
• Category: Amines
• Molecular Weight: 179.26
• Molecular Formula: C₁₁H₁₇Cl₂F₃N₂
• Synonyms: EINECS 274-801-0, CID9576690, 3-Hydroxy-4-((2-methoxy-4-nitrophenyl)azo)-2-naphthoic acid, 2-Naphthalenecarboxylic acid, 3-hydroxy-4-((2-methoxy-4-nitrophenyl)azo)-, 4-((2-Methoxy-4-nitrophenyl)azo)-3-hydroxy-2-naphthalenecarboxylic acid, 2-Naphthalenecarboxylic acid, 3-hydroxy-4-(2-(2-methoxy-4-nitrophenyl)diazenyl)-, 70714-70-4
• IUPAC Name: (4Z)-4-[(2-methoxy-4-nitrophenyl)hydrazinylidene]-3-oxonaphthalene-2-carboxylic acid
• Canonical SMILES: COC1=C(C=CC(=C1)[N+](=O)[O-])NN=C2C3=CC=CC=C3C=C(C2=O)C(=O)O
• InChI Key: BSDCNTBZCQSOLK-SILNSSARSA-N
• EC Number: 274-801-0
• Hazard Statements: H302-H319
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• RIDADR: NA 1993 / PGIII
• Symbol: GHS07

Custom Q&A

What is the molecular formula of the compound with CID 116827?

The molecular formula is C18H13N3O6.

When was the compound's PubChem CID created and modified?

It was created on 2005-08-08 and modified on 2023-11-25.

What is the IUPAC name of the compound?

The IUPAC name is 3-hydroxy-4-[(2-methoxy-4-nitrophenyl)diazenyl]naphthalene-2-carboxylic acid.

What is the Canonical SMILES representation of the compound?

The Canonical SMILES representation is COC1=C(C=CC(=C1)[N+](=O)[O-])N=NC2=C(C(=CC3=CC=CC=C32)C(=O)O).

How many hydrogen bond donor counts does the compound have?

The compound has 2 hydrogen bond donor counts.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value is 4.5.

What is the topological polar surface area of the compound?

The topological polar surface area is 137Ų.

How many rotatable bond counts does the compound have?

The compound has 4 rotatable bond counts.

What is the heavy atom count of the compound?

The heavy atom count is 27.

Is the compound canonicalized?

Yes, the compound is canonicalized.