4-(Aminomethyl)phenol - ≥98% , CAS No.696-60-6

CAS: 696-60-6 Cat. No.: A139192 Molecular Weight: 123.16 EC Number: 671-027-9

GRADE & PURITY ≥98%

Synonyms

(2S,4S)-N-Boc-4-methyl-pipecolinicacid | 4-hydroxybenzyl amine | FT-0632832 | P-(AMINOMETHYL)PHENO | SCHEMBL63123 | BDBM50177412 | Phenol, 4-(aminomethyl)- | STK502926 | SY002006 | (4-hydroxyphenyl)methylammonium bromide | 4-HYDROXYBENZENEMETHANAMINE | AM

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

(2S, 4S)-N-Boc-4-methyl-pipecolinicacid | 4-hydroxybenzyl amine | FT-0632832 | P-(AMINOMETHYL)PHENO | SCHEMBL63123 | BDBM50177412 | Phenol, 4-(aminomethyl)- | STK502926 | SY002006 | (4-hydroxyphenyl)methylammonium bromide | 4-HYDROXYBENZENEMETHANAMINE | AM

Specifications & Purity

≥98%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488187057
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187057
• Canonical Smiles: C1=CC(=CC=C1CN)O
• IUPAC Name: 4-(aminomethyl)phenol
• InChIKey: RQJDUEKERVZLLU-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5,8H2
• Isomeric SMILES: C1=CC(=CC=C1CN)O
• Molecular Weight: 123.16
• Reaxy-Rn: 2802322
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2802322&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Organopnictogen compounds Organooxygen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylmethylamine - Benzylamine - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Phenol - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ABAT Tclin Gamma-amino-N-butyrate transaminase (140 Activities)

Discover Target: ABAT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH5A1 Tclin Succinate semialdehyde dehydrogenase (19 Activities)

Discover Target: ALDH5A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MCF7 (126967 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Dichloromethane and Methanol.
• Sensitivity: light & air sensitive
• Melt Point(°C): 115°C
• Molecular Weight: 123.150 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 123.068 Da
• Monoisotopic Mass: 123.068 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 77.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Qichen Zhan, Xianqing Shi, Ting Wang, Jinhui Hu, Jiahong Zhou, Lin Zhou, Shaohua Wei.  (2018)  Design and synthesis of thymine modified phthalocyanine for Aβ protofibrils photodegradation and Aβ peptide aggregation inhibition.  TALANTA,      [PMID:30262061] [10.1016/j.talanta.2018.08.037]

2. Yi Yang, Yin Lu, Kan Zhang.  (2024)  Improving comprehensive performance of norbornene-furan functionalized benzoxazine resins by regulating the bridge length.  JOURNAL OF APPLIED POLYMER SCIENCE,  141  (36): (e55920).  [PMID:] [10.1002/app.55920]

3. Yangzu Gao, Haoyu Li, Qian Wu, Bang Chen, Kangzhen Xu, Cong Li, Yehua Shen.  (2025)  Functions of Pugionium cornutum (L.) Gaertn Extracts: Investigating the Mechanism of Gastroparesis Amelioration from the Perspective of the Gut Microbiota and Its Metabolites.  Foods,  14  (16): (2800).  [PMID:40870711] [10.3390/foods14162800]