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CAS 1009314-88-8 (4-aminobenzene-1,3-diyl)dimethanol molecular structure lightbox
CAS RN: 1009314-88-8

(4-aminobenzene-1,3-diyl)dimethanol

  • Product code: SSC-001686
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1009314-88-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1009314-88-8 / [4-amino-3-(hydroxymethyl)phenyl]methanol

[4-amino-3-(hydroxymethyl)phenyl]methanol | (4-amino-3-(hydroxymethyl)phenyl)methanol | RefChem:402380

Standard CAS: 1009314-88-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1009314-88-8
Multi CAS
No
Molecular Formula
C8H11NO2
Molecular Weight
153.180000
Exact Mass
153.078979
SMILES
C1=CC(=C(C=C1CO)CO)N
InChI
InChI=1S/C8H11NO2/c9-8-2-1-6(4-10)3-7(8)5-11/h1-3,10-11H,4-5,9H2
InChIKey
ZYJKONDZYOWOHE-UHFFFAOYSA-N
Synonyms
[4-amino-3-(hydroxymethyl)phenyl]methanol (4-amino-3-(hydroxymethyl)phenyl)methanol RefChem:402380 815-681-7 (4-Amino-1,3-phenylene)dimethanol

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
42.7
TPSA
66.48

LogP / Solubility

WLOGP
0.25
MLOGP
0.22
Consensus LogP
0.16
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-1
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.11
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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