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CAS 13990-98-2 {4-[(dimethylamino)methyl]phenyl}methanol hydrochloride molecular structure lightbox
CAS RN: 13990-98-2

{4-[(dimethylamino)methyl]phenyl}methanol hydrochloride

  • Product code: SSC-050399
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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 13990-98-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

13990-98-2 / [4-[(dimethylamino)methyl]phenyl]methanol

Standard CAS: 13990-98-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13990-98-2
Multi CAS
No
Molecular Formula
C10H15NO
Molecular Weight
165.230000
Exact Mass
165.115364
SMILES
CN(C)CC1=CC=C(C=C1)CO
InChI
InChI=1S/C10H15NO/c1-11(2)7-9-3-5-10(8-12)6-4-9/h3-6,12H,7-8H2,1-2H3
InChIKey
FZEXGKWMKMGXBI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.76
TPSA
23.47

LogP / Solubility

WLOGP
1.24
MLOGP
1.09
XLogP3
0.9
Consensus LogP
1.08
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.12
Class (SILICOS-IT)
Moderately 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)
-2.85

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501

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